Displayed names are putative vendor-library candidates. m/z and retention time are retained only for traceability, not used as figure labels.
| comparison | figure_role | Feature | displayed_name | vendor_primary_candidate | vendor_all_candidates | annotation_basis | annotation_score | mz | retention_time_min | adduct | HMDB_ID | KEGG_ID | interpretation_limit |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Met_NF_vs_FR | volcano | Neg_M570T425 | LPS 22:5† | LPS 22:5 | LPS 22:5 | MS1+MS2 | 0.69 | 570.2723 | 7.0864 | M-H | C18125|C05974 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | volcano | Neg_M295T265 | [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate† | [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate | [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate | MS1+MS2 | 0.57 | 295.1208 | 4.4204 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_NF_vs_FR | volcano | Pos_M132T96 | D-Leucine† | D-Leucine | D-Leucine | MS1+MS2 | 0.81 | 132.1013 | 1.5997 | M+H | HMDB0013773 | C01570 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_FR | volcano | Pos_M166T156 | Ethyl 2-aminobenzoate† | Ethyl 2-aminobenzoate | Ethyl 2-aminobenzoate|Ethyl anthranilate|Anthranilic Acid Ethyl Ester | MS1+MS2 | 0.87 | 166.086 | 2.6037 | M+H | HMDB0033589 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | volcano | Neg_M279T350 | (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one† | (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one | (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one | MS1+MS2 | 0.94 | 279.1257 | 5.8331 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_NF_vs_FR | volcano | Pos_M130T176 | Dibutylamine† | Dibutylamine | Dibutylamine|Dibutyl Amine|Di-N-Butylamine | MS1+MS2 | 0.67 | 130.1585 | 2.9398 | M+H | HMDB0251174 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | volcano | Pos_M257T238 | Huperzine B† | Huperzine B | Huperzine B | MS1+MS2 | 0.5 | 257.1739 | 3.9667 | M+H | HMDB0253233 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | volcano | Neg_M181T181 | Dl-P-Hydroxyphenyl lactic acid† | Dl-P-Hydroxyphenyl lactic acid | Dl-P-Hydroxyphenyl lactic acid|Hydroxyphenyllactate | MS1+MS2 | 0.69 | 181.0492 | 3.0112 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_NF_vs_FR | volcano | Pos_M291T204 | 5-Androstenediol† | 5-Androstenediol | 5-Androstenediol | MS1+MS2 | 0.73 | 291.2349 | 3.3983 | M+H | HMDB0003818 | C04295 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_FR | volcano | Pos_M494T313 | PE(18:1)† | PE(18:1) | PE 18:1 | MS1+MS2 | 0.68 | 494.2869 | 5.2099 | M+H | C00350 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | heatmap_top5 | Neg_M570T425 | LPS 22:5† | LPS 22:5 | LPS 22:5 | MS1+MS2 | 0.69 | 570.2723 | 7.0864 | M-H | C18125|C05974 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_FR | heatmap_top10 | Neg_M570T425 | LPS 22:5† | LPS 22:5 | LPS 22:5 | MS1+MS2 | 0.69 | 570.2723 | 7.0864 | M-H | C18125|C05974 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | volcano | Pos_M540T441 | PS(2:0_16:0)† | PS(2:0_16:0) | PS 2:0_16:0|PS 18:0 | MS1+MS2 | 0.53 | 540.293 | 7.3574 | M+H | C02737 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | volcano | Match_Neg_M504T343 | LPE(20:3)† | LPE(20:3) | LPE 20:3 | MS1+MS2 | 0.72 | 504.2944 | 5.7155 | M+H | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | volcano | Pos_M466T428 | PE(P-18:0/0:0)† | PE(P-18:0/0:0) | PE(P-18:0/0:0) | MS1+MS2 | 0.63 | 466.3275 | 7.1406 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | volcano | Pos_M452T354 | LPC(13:1)† | LPC(13:1) | LPC 13:1-SN1|LPC 13:1|LPC 13:1-SN2 | MS1+MS2 | 0.6 | 452.2761 | 5.8946 | M+H | C04230|C04233 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | volcano | Pos_M502T411 | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate† | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | MS1+MS2 | 0.54 | 502.2899 | 6.8445 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | volcano | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | volcano | Pos_M438T362 | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate† | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | MS1+MS2 | 0.56 | 438.1962 | 6.0335 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | volcano | Pos_M439T362 | Schisandrin A† | Schisandrin A | Schisandrin A | MS1+MS2 | 0.53 | 439.1995 | 6.0343 | M+Na | HMDB0251013 | C16951 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | volcano | Pos_M415T385 | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid† | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid|(E)-3-(Acetyloxymethyl)-5-(2-Formyl-4-Hydroxy-5,5,8A-Trimethyl-1,4,4A,6,7,8-Hexahydronaphthalen-1-Yl)Pent-2-Enoic Acid | MS1+MS2 | 0.72 | 415.2111 | 6.4155 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | volcano | Pos_M883T295 | PS(DiMe(11,3)/MonoMe(11,5))† | PS(DiMe(11,3)/MonoMe(11,5)) | PS(DiMe(11,3)/MonoMe(11,5)) | MS1+MS2 | 0.66 | 882.5551 | 4.9094 | M+H | HMDB0061558 | C02737 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M540T441 | PS(2:0_16:0)† | PS(2:0_16:0) | PS 2:0_16:0|PS 18:0 | MS1+MS2 | 0.53 | 540.293 | 7.3574 | M+H | C02737 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top5 | Match_Neg_M504T343 | LPE(20:3)† | LPE(20:3) | LPE 20:3 | MS1+MS2 | 0.72 | 504.2944 | 5.7155 | M+H | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M466T428 | PE(P-18:0/0:0)† | PE(P-18:0/0:0) | PE(P-18:0/0:0) | MS1+MS2 | 0.63 | 466.3275 | 7.1406 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M452T354 | LPC(13:1)† | LPC(13:1) | LPC 13:1-SN1|LPC 13:1|LPC 13:1-SN2 | MS1+MS2 | 0.6 | 452.2761 | 5.8946 | M+H | C04230|C04233 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M502T411 | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate† | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | MS1+MS2 | 0.54 | 502.2899 | 6.8445 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M438T362 | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate† | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | MS1+MS2 | 0.56 | 438.1962 | 6.0335 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M439T362 | Schisandrin A† | Schisandrin A | Schisandrin A | MS1+MS2 | 0.53 | 439.1995 | 6.0343 | M+Na | HMDB0251013 | C16951 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M415T385 | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid† | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid|(E)-3-(Acetyloxymethyl)-5-(2-Formyl-4-Hydroxy-5,5,8A-Trimethyl-1,4,4A,6,7,8-Hexahydronaphthalen-1-Yl)Pent-2-Enoic Acid | MS1+MS2 | 0.72 | 415.2111 | 6.4155 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top5 | Pos_M883T295 | PS(DiMe(11,3)/MonoMe(11,5))† | PS(DiMe(11,3)/MonoMe(11,5)) | PS(DiMe(11,3)/MonoMe(11,5)) | MS1+MS2 | 0.66 | 882.5551 | 4.9094 | M+H | HMDB0061558 | C02737 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M540T441 | PS(2:0_16:0)† | PS(2:0_16:0) | PS 2:0_16:0|PS 18:0 | MS1+MS2 | 0.53 | 540.293 | 7.3574 | M+H | C02737 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Match_Neg_M504T343 | LPE(20:3)† | LPE(20:3) | LPE 20:3 | MS1+MS2 | 0.72 | 504.2944 | 5.7155 | M+H | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M466T428 | PE(P-18:0/0:0)† | PE(P-18:0/0:0) | PE(P-18:0/0:0) | MS1+MS2 | 0.63 | 466.3275 | 7.1406 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M452T354 | LPC(13:1)† | LPC(13:1) | LPC 13:1-SN1|LPC 13:1|LPC 13:1-SN2 | MS1+MS2 | 0.6 | 452.2761 | 5.8946 | M+H | C04230|C04233 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M502T411 | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate† | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | sodium (2R)-2-((2R,5S,6R)-6-((3E,5E)-6-((3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)hexa-3,5-dien-3-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoate | MS1+MS2 | 0.54 | 502.2899 | 6.8445 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M532T439 | 1-heptadecanoyl-sn-glycero-3-phosphocholine† | 1-heptadecanoyl-sn-glycero-3-phosphocholine | 1-heptadecanoyl-sn-glycero-3-phosphocholine|LysoPC(17:0/0:0)|1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine | MS1+MS2 | 0.54 | 532.3365 | 7.3164 | M+Na | HMDB0012108 | C04230 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Neg_M450T355 | LysoPE(16:1(9Z)/0:0)† | LysoPE(16:1(9Z)/0:0) | LysoPE(16:1(9Z)/0:0) | MS1+MS2 | 0.62 | 450.2607 | 5.9109 | M-H | HMDB0011504 | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Neg_M424T336 | LPE 14:0† | LPE 14:0 | LPE 14:0 | MS1+MS2 | 0.78 | 424.2453 | 5.5984 | M-H | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Neg_M438T413 | LPE O-16:0† | LPE O-16:0 | LPE O-16:0 | MS1+MS2 | 0.79 | 438.2965 | 6.8808 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Neg_M554T439 | LPC 17:0† | LPC 17:0 | LPC 17:0 | MS1+MS2 | 0.78 | 554.3446 | 7.3103 | M+HCOO | C04230|C04233 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M438T362 | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate† | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | MS1+MS2 | 0.56 | 438.1962 | 6.0335 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M439T362 | Schisandrin A† | Schisandrin A | Schisandrin A | MS1+MS2 | 0.53 | 439.1995 | 6.0343 | M+Na | HMDB0251013 | C16951 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M415T385 | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid† | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid|(E)-3-(Acetyloxymethyl)-5-(2-Formyl-4-Hydroxy-5,5,8A-Trimethyl-1,4,4A,6,7,8-Hexahydronaphthalen-1-Yl)Pent-2-Enoic Acid | MS1+MS2 | 0.72 | 415.2111 | 6.4155 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M883T295 | PS(DiMe(11,3)/MonoMe(11,5))† | PS(DiMe(11,3)/MonoMe(11,5)) | PS(DiMe(11,3)/MonoMe(11,5)) | MS1+MS2 | 0.66 | 882.5551 | 4.9094 | M+H | HMDB0061558 | C02737 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M437T385 | Artocarpin† | Artocarpin | Artocarpin | MS1+MS2 | 0.63 | 437.1927 | 6.4152 | M+H | HMDB0030849 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M380T295 | Calicogorgin A† | Calicogorgin A | Calicogorgin A | MS1+MS2 | 0.8 | 380.3103 | 4.9094 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M437T320 | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one† | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | MS1+MS2 | 0.88 | 437.1926 | 5.3338 | M+2Na] | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M862T295 | PC(MonoMe(11,3)/MonoMe(9,5))† | PC(MonoMe(11,3)/MonoMe(9,5)) | PC(MonoMe(11,3)/MonoMe(9,5)) | MS1+MS2 | 0.71 | 861.5358 | 4.9096 | M+Na | HMDB0061443 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_KONF_vs_KOFR | heatmap_top10 | Pos_M879T295 | PC(PGD1/20:5(5Z,8Z,11Z,14Z,17Z))† | PC(PGD1/20:5(5Z,8Z,11Z,14Z,17Z)) | PC(PGD1/20:5(5Z,8Z,11Z,14Z,17Z)) | MS1+MS2 | 0.6 | 878.546 | 4.9093 | M+H | HMDB0287754 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | volcano | Neg_M341T420 | 2,3-Dinor-TXB2† | 2,3-Dinor-TXB2 | 2,3-Dinor-TXB2 | MS1+MS2 | 0.52 | 341.2102 | 7.0019 | M-H | HMDB0002904 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | volcano | Neg_M125T205 | 4-Octen-3-one† | 4-Octen-3-one | 4-Octen-3-one | MS1+MS2 | 0.63 | 125.0961 | 3.425 | M-H | HMDB0032451 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | volcano | Pos_M624T481 | PC O-26:6† | PC O-26:6 | PC O-26:6|PC O-22:6_4:0 | MS1+MS2 | 0.66 | 624.3856 | 8.01 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_NF_vs_KONF | volcano | Pos_M596T469 | PE O-24:6_3:0† | PE O-24:6_3:0 | PE O-24:6_3:0 | MS1+MS2 | 0.55 | 596.3554 | 7.8122 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_NF_vs_KONF | volcano | Pos_M596T411 | PC(18:1(12Z)-2OH(9,10)/2:0)† | PC(18:1(12Z)-2OH(9,10)/2:0) | PC(18:1(12Z)-2OH(9,10)/2:0) | MS1+MS2 | 0.77 | 596.3545 | 6.8479 | M+H | HMDB0288857 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | volcano | Neg_M111T110 | Citraconic anhydride† | Citraconic anhydride | Citraconic anhydride | MS1+MS2 | 0.52 | 111.008 | 1.836 | M-H | HMDB0250302 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | volcano | Pos_M372T297 | (E)-Tamoxifen† | (E)-Tamoxifen | (E)-Tamoxifen|Tamoxifen|Tamoxifen Citrate (Nolvadex) | MS1+MS2 | 0.7 | 372.243 | 4.9496 | M+H | HMDB0243648 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | volcano | Neg_M205T175 | 2-Methylcitrate† | 2-Methylcitrate | 2-Methylcitrate|2-Methylcitric acid|2-methylcitric acid | MS1+MS2 | 0.53 | 205.0337 | 2.9142 | M-H | HMDB0000379 | C02225 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | volcano | Pos_M953T177_2 | PC(DiMe(13,5)/PGE2)† | PC(DiMe(13,5)/PGE2) | PC(DiMe(13,5)/PGE2) | MS1+MS2 | 0.72 | 952.6367 | 2.951 | M+H | HMDB0289137 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | volcano | Pos_M943T174_1 | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z))† | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | MS1+MS2 | 0.56 | 942.5728 | 2.8943 | M+Na | HMDB0288145 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top5 | Neg_M341T420 | 2,3-Dinor-TXB2† | 2,3-Dinor-TXB2 | 2,3-Dinor-TXB2 | MS1+MS2 | 0.52 | 341.2102 | 7.0019 | M-H | HMDB0002904 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top5 | Neg_M125T205 | 4-Octen-3-one† | 4-Octen-3-one | 4-Octen-3-one | MS1+MS2 | 0.63 | 125.0961 | 3.425 | M-H | HMDB0032451 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top5 | Neg_M111T110 | Citraconic anhydride† | Citraconic anhydride | Citraconic anhydride | MS1+MS2 | 0.52 | 111.008 | 1.836 | M-H | HMDB0250302 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top5 | Pos_M372T297 | (E)-Tamoxifen† | (E)-Tamoxifen | (E)-Tamoxifen|Tamoxifen|Tamoxifen Citrate (Nolvadex) | MS1+MS2 | 0.7 | 372.243 | 4.9496 | M+H | HMDB0243648 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top5 | Neg_M205T175 | 2-Methylcitrate† | 2-Methylcitrate | 2-Methylcitrate|2-Methylcitric acid|2-methylcitric acid | MS1+MS2 | 0.53 | 205.0337 | 2.9142 | M-H | HMDB0000379 | C02225 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top5 | Pos_M953T177_2 | PC(DiMe(13,5)/PGE2)† | PC(DiMe(13,5)/PGE2) | PC(DiMe(13,5)/PGE2) | MS1+MS2 | 0.72 | 952.6367 | 2.951 | M+H | HMDB0289137 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top5 | Pos_M943T174_1 | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z))† | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | MS1+MS2 | 0.56 | 942.5728 | 2.8943 | M+Na | HMDB0288145 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top10 | Neg_M341T420 | 2,3-Dinor-TXB2† | 2,3-Dinor-TXB2 | 2,3-Dinor-TXB2 | MS1+MS2 | 0.52 | 341.2102 | 7.0019 | M-H | HMDB0002904 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top10 | Neg_M125T205 | 4-Octen-3-one† | 4-Octen-3-one | 4-Octen-3-one | MS1+MS2 | 0.63 | 125.0961 | 3.425 | M-H | HMDB0032451 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top10 | Neg_M111T110 | Citraconic anhydride† | Citraconic anhydride | Citraconic anhydride | MS1+MS2 | 0.52 | 111.008 | 1.836 | M-H | HMDB0250302 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top10 | Pos_M372T297 | (E)-Tamoxifen† | (E)-Tamoxifen | (E)-Tamoxifen|Tamoxifen|Tamoxifen Citrate (Nolvadex) | MS1+MS2 | 0.7 | 372.243 | 4.9496 | M+H | HMDB0243648 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_NF_vs_KONF | heatmap_top10 | Neg_M205T175 | 2-Methylcitrate† | 2-Methylcitrate | 2-Methylcitrate|2-Methylcitric acid|2-methylcitric acid | MS1+MS2 | 0.53 | 205.0337 | 2.9142 | M-H | HMDB0000379 | C02225 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top10 | Pos_M953T177_2 | PC(DiMe(13,5)/PGE2)† | PC(DiMe(13,5)/PGE2) | PC(DiMe(13,5)/PGE2) | MS1+MS2 | 0.72 | 952.6367 | 2.951 | M+H | HMDB0289137 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top10 | Pos_M943T174_1 | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z))† | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | PC(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/22:3(10Z,13Z,16Z)) | MS1+MS2 | 0.56 | 942.5728 | 2.8943 | M+Na | HMDB0288145 | C00157 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_NF_vs_KONF | heatmap_top10 | Pos_M449T186 | Cubebinin† | Cubebinin | Cubebinin | MS1+MS2 | 0.51 | 449.214 | 3.0942 | M+H | HMDB0033273 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Neg_M500T374 | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)† | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)|1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine | MS1+MS2 | 0.84 | 500.2769 | 6.2274 | M-H | HMDB0011517 | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | volcano | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | volcano | Pos_M567T485 | Cyclo(glycylleucylvalylleucylprolylseryl)† | Cyclo(glycylleucylvalylleucylprolylseryl) | Cyclo(glycylleucylvalylleucylprolylseryl) | MS1+MS2 | 0.62 | 567.3483 | 8.0903 | M+H | HMDB0303709 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Pos_M287T470 | 17alpha-Methylestradiol† | 17alpha-Methylestradiol | 17alpha-Methylestradiol | MS1+MS2 | 0.54 | 287.1999 | 7.8289 | M+H | HMDB0244778 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Pos_M540T403 | PS 6:0_12:0† | PS 6:0_12:0 | PS 6:0_12:0 | MS1+MS2 | 0.52 | 540.2928 | 6.7109 | M+H | C02737 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | volcano | Pos_M517T342 | Listrocol† | Listrocol | Listrocol | MS1+MS2 | 0.53 | 517.1364 | 5.6967 | M+H | HMDB0250259 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | volcano | Pos_M437T320 | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one† | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | MS1+MS2 | 0.88 | 437.1926 | 5.3338 | M+2Na] | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | volcano | Pos_M438T341 | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate† | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | MS1+MS2 | 0.55 | 438.196 | 5.6914 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top5 | Neg_M500T374 | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)† | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)|1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine | MS1+MS2 | 0.84 | 500.2769 | 6.2274 | M-H | HMDB0011517 | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M567T485 | Cyclo(glycylleucylvalylleucylprolylseryl)† | Cyclo(glycylleucylvalylleucylprolylseryl) | Cyclo(glycylleucylvalylleucylprolylseryl) | MS1+MS2 | 0.62 | 567.3483 | 8.0903 | M+H | HMDB0303709 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M287T470 | 17alpha-Methylestradiol† | 17alpha-Methylestradiol | 17alpha-Methylestradiol | MS1+MS2 | 0.54 | 287.1999 | 7.8289 | M+H | HMDB0244778 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M517T342 | Listrocol† | Listrocol | Listrocol | MS1+MS2 | 0.53 | 517.1364 | 5.6967 | M+H | HMDB0250259 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M437T320 | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one† | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | MS1+MS2 | 0.88 | 437.1926 | 5.3338 | M+2Na] | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top5 | Pos_M438T341 | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate† | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | MS1+MS2 | 0.55 | 438.196 | 5.6914 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Neg_M500T374 | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)† | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0) | LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)|1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine | MS1+MS2 | 0.84 | 500.2769 | 6.2274 | M-H | HMDB0011517 | C04438|C05973 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M567T485 | Cyclo(glycylleucylvalylleucylprolylseryl)† | Cyclo(glycylleucylvalylleucylprolylseryl) | Cyclo(glycylleucylvalylleucylprolylseryl) | MS1+MS2 | 0.62 | 567.3483 | 8.0903 | M+H | HMDB0303709 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M287T470 | 17alpha-Methylestradiol† | 17alpha-Methylestradiol | 17alpha-Methylestradiol | MS1+MS2 | 0.54 | 287.1999 | 7.8289 | M+H | HMDB0244778 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M517T342 | Listrocol† | Listrocol | Listrocol | MS1+MS2 | 0.53 | 517.1364 | 5.6967 | M+H | HMDB0250259 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M437T320 | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one† | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | MS1+MS2 | 0.88 | 437.1926 | 5.3338 | M+2Na] | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M438T341 | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate† | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | [N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate | MS1+MS2 | 0.55 | 438.196 | 5.6914 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M437T342 | Arg Met Met† | Arg Met Met | Arg Met Met | MS1+MS2 | 0.51 | 437.1928 | 5.6979 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M432T341 | NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate† | NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate | NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate | MS1+MS2 | 0.73 | 432.2374 | 5.6906 | M+ACN+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M415T385 | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid† | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid|(E)-3-(Acetyloxymethyl)-5-(2-Formyl-4-Hydroxy-5,5,8A-Trimethyl-1,4,4A,6,7,8-Hexahydronaphthalen-1-Yl)Pent-2-Enoic Acid | MS1+MS2 | 0.72 | 415.2111 | 6.4155 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M437T385 | Artocarpin† | Artocarpin | Artocarpin | MS1+MS2 | 0.63 | 437.1927 | 6.4152 | M+H | HMDB0030849 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_FR_vs_KOFR | heatmap_top10 | Pos_M433T341 | Phe Pro Gly Leu† | Phe Pro Gly Leu | Phe Pro Gly Leu | MS1+MS2 | 0.51 | 433.2414 | 5.6872 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Pos_M327T507 | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid† | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid|8-HDoHE | MS1+MS2 | 0.69 | 327.2315 | 8.4471 | M+H-H2O | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Neg_M516T284 | LNAPE 2:0/N-18:3† | LNAPE 2:0/N-18:3 | LNAPE 2:0/N-18:3 | MS1+MS2 | 0.52 | 516.2712 | 4.7257 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Pos_M359T271 | 12(S),20-DiHETE† | 12(S),20-DiHETE | 12(S),20-DiHETE | MS1+MS2 | 0.8 | 359.2207 | 4.5096 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Pos_M414T274 | Solasodine† | Solasodine | Solasodine|CCG-208540|solasodine|Solasod-5-en-3beta-ol|Solasodin | MS1+MS2 | 0.74 | 414.331 | 4.5596 | M+H | HMDB0035282 | C10822 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | volcano | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_interaction | volcano | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | volcano | Pos_M579T197 | Asparagoside A† | Asparagoside A | Asparagoside A|Timosaponin A1 | MS1+MS2 | 0.81 | 579.3949 | 3.2792 | M+H | HMDB0030046 | C08886 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | volcano | Pos_M683T522 | Gypsogenin 3-O-beta-D-glucuronopyranoside† | Gypsogenin 3-O-beta-D-glucuronopyranoside | Gypsogenin 3-O-beta-D-glucuronopyranoside | MS1+MS2 | 0.51 | 683.3667 | 8.7003 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | volcano | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Pos_M327T507 | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid† | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid|8-HDoHE | MS1+MS2 | 0.69 | 327.2315 | 8.4471 | M+H-H2O | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Neg_M516T284 | LNAPE 2:0/N-18:3† | LNAPE 2:0/N-18:3 | LNAPE 2:0/N-18:3 | MS1+MS2 | 0.52 | 516.2712 | 4.7257 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Pos_M359T271 | 12(S),20-DiHETE† | 12(S),20-DiHETE | 12(S),20-DiHETE | MS1+MS2 | 0.8 | 359.2207 | 4.5096 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Pos_M414T274 | Solasodine† | Solasodine | Solasodine|CCG-208540|solasodine|Solasod-5-en-3beta-ol|Solasodin | MS1+MS2 | 0.74 | 414.331 | 4.5596 | M+H | HMDB0035282 | C10822 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top5 | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_interaction | heatmap_top5 | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top5 | Pos_M579T197 | Asparagoside A† | Asparagoside A | Asparagoside A|Timosaponin A1 | MS1+MS2 | 0.81 | 579.3949 | 3.2792 | M+H | HMDB0030046 | C08886 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top5 | Pos_M683T522 | Gypsogenin 3-O-beta-D-glucuronopyranoside† | Gypsogenin 3-O-beta-D-glucuronopyranoside | Gypsogenin 3-O-beta-D-glucuronopyranoside | MS1+MS2 | 0.51 | 683.3667 | 8.7003 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top5 | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M327T507 | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid† | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid | (.+/-.)-8-Hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid|8-HDoHE | MS1+MS2 | 0.69 | 327.2315 | 8.4471 | M+H-H2O | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Neg_M516T284 | LNAPE 2:0/N-18:3† | LNAPE 2:0/N-18:3 | LNAPE 2:0/N-18:3 | MS1+MS2 | 0.52 | 516.2712 | 4.7257 | M-H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M359T271 | 12(S),20-DiHETE† | 12(S),20-DiHETE | 12(S),20-DiHETE | MS1+MS2 | 0.8 | 359.2207 | 4.5096 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M536T316 | Lys Phe Asn Lys† | Lys Phe Asn Lys | Lys Phe Asn Lys | MS1+MS2 | 0.57 | 536.3341 | 5.2696 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M414T274 | Solasodine† | Solasodine | Solasodine|CCG-208540|solasodine|Solasod-5-en-3beta-ol|Solasodin | MS1+MS2 | 0.74 | 414.331 | 4.5596 | M+H | HMDB0035282 | C10822 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top10 | Pos_M287T470 | 17alpha-Methylestradiol† | 17alpha-Methylestradiol | 17alpha-Methylestradiol | MS1+MS2 | 0.54 | 287.1999 | 7.8289 | M+H | HMDB0244778 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_interaction | heatmap_top10 | Pos_M104T153 | O-Acetylethanolamine† | O-Acetylethanolamine | O-Acetylethanolamine | MS1+MS2 | 0.73 | 104.0587 | 2.5581 | M+H | HMDB0038394 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_interaction | heatmap_top10 | Pos_M93T153 | Glycerol† | Glycerol | Glycerol|1,2,3-Propanetriol | MS1+MS2 | 0.6 | 93.0686 | 2.5555 | M+H | HMDB0000131 | C00116 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top10 | Pos_M579T197 | Asparagoside A† | Asparagoside A | Asparagoside A|Timosaponin A1 | MS1+MS2 | 0.81 | 579.3949 | 3.2792 | M+H | HMDB0030046 | C08886 | Putative vendor-library candidate; authentic-standard confirmation required |
| Met_interaction | heatmap_top10 | Pos_M683T522 | Gypsogenin 3-O-beta-D-glucuronopyranoside† | Gypsogenin 3-O-beta-D-glucuronopyranoside | Gypsogenin 3-O-beta-D-glucuronopyranoside | MS1+MS2 | 0.51 | 683.3667 | 8.7003 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M553T521 | Glu Tyr Asn Lys† | Glu Tyr Asn Lys | Glu Tyr Asn Lys | MS1+MS2 | 0.5 | 553.254 | 8.6836 | M+H | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M437T320 | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one† | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one | MS1+MS2 | 0.88 | 437.1926 | 5.3338 | M+2Na] | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M415T385 | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid† | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid | (E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid|(E)-3-(Acetyloxymethyl)-5-(2-Formyl-4-Hydroxy-5,5,8A-Trimethyl-1,4,4A,6,7,8-Hexahydronaphthalen-1-Yl)Pent-2-Enoic Acid | MS1+MS2 | 0.72 | 415.2111 | 6.4155 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M387T333 | Butyryl timolol† | Butyryl timolol | Butyryl timolol | MS1+MS2 | 0.62 | 387.1926 | 5.5557 | M+H | HMDB0249485 | Putative vendor-library candidate; authentic-standard confirmation required | |
| Met_interaction | heatmap_top10 | Pos_M438T362 | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate† | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | 3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate | MS1+MS2 | 0.56 | 438.1962 | 6.0335 | M+Na | Putative vendor-library candidate; authentic-standard confirmation required | ||
| Met_interaction | heatmap_top10 | Pos_M288T346 | Lauroyl diethanolamide† | Lauroyl diethanolamide | Lauroyl diethanolamide|Lauryl diethanolamide|C11DEA | MS1+MS2 | 0.87 | 288.2522 | 5.7616 | M+H | HMDB0032358 | Putative vendor-library candidate; authentic-standard confirmation required |