ACCESSION: MSBNK-UoB-XB000208
RECORD_TITLE: KU60648_BTP_M18; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.21
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3)
COMMENT: INTERNAL_ID 27236
CH$NAME: KU60648_BTP_M18
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C33H32N4O4S
CH$EXACT_MASS: 580.2144
CH$SMILES: N/A
CH$IUPAC: N/A
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.037 min
MS$FOCUSED_ION: BASE_PEAK 581.2217
MS$FOCUSED_ION: PRECURSOR_M/Z 581.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-0a59-1171930000-10076b5ace1811f242c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.013 C3H2NO+ 1 68.0131 -0.91
68.0131 C3H2NO+ 1 68.0131 0.72
70.0651 C4H8N+ 1 70.0651 -0.32
84.0808 C5H10N+ 1 84.0808 0.1
94.0287 C5H4NO+ 1 94.0287 -0.46
97.0761 C5H9N2+ 1 97.076 0.39
97.0762 C5H9N2+ 1 97.076 2.08
112.0757 C6H10NO+ 1 112.0757 0.08
112.0758 C6H10NO+ 2 112.0757 1.24
112.0995 C6H12N2+ 1 112.0995 -0.44
112.0996 C6H12N2+ 1 112.0995 0.85
125.1073 C7H13N2+ 1 125.1073 0.08
127.1229 C7H15N2+ 1 127.123 -0.98
127.1231 C7H15N2+ 2 127.123 0.88
245.0415 C17H9S+ 1 245.0419 -1.72
245.0424 C17H9S+ 2 245.0419 1.92
258.0495 C18H10S+ 1 258.0498 -1.06
258.0502 C18H10S+ 2 258.0498 1.84
259.0469 C11H7N4O4+ 1 259.0462 2.78
260.0521 C17H10NS+ 1 260.0528 -2.7
260.0525 C17H10NS+ 1 260.0528 -1.41
261.0559 C12H11N3O2S+ 2 261.0566 -2.77
261.0567 C12H11N3O2S+ 3 261.0566 0.32
272.0518 C18H10NS+ 1 272.0528 -4
272.0522 C18H10NS+ 1 272.0528 -2.21
272.0528 C18H10NS+ 2 272.0528 -0.3
273.0581 C15H13O3S+ 2 273.058 0.24
273.0592 C15H13O3S+ 1 273.058 4.32
273.0603 C18H11NS+ 1 273.0607 -1.53
274.0412 C21H6O+ 3 274.0413 -0.4
274.0424 C16H8N3S+ 2 274.0433 -3.4
274.0433 C16H8N3S+ 2 274.0433 -0.06
274.0441 C16H8N3S+ 2 274.0433 2.89
286.0673 C19H12NS+ 1 286.0685 -4.35
286.0684 C19H12NS+ 2 286.0685 -0.4
286.0697 C19H12NS+ 2 286.0685 4.08
288.0475 C18H10NOS+ 2 288.0478 -1.04
288.0478 C18H10NOS+ 2 288.0478 0.23
289.0505 C19H5N4+ 3 289.0509 -1.33
289.0515 C13H11N3O3S+ 4 289.0516 -0.29
289.0522 C13H11N3O3S+ 4 289.0516 2.19
289.0544 C16H9N4S+ 2 289.0542 0.63
344.0363 C18H8N4O2S+ 3 344.0362 0.19
344.0373 C20H10NO3S+ 3 344.0376 -0.83
344.0379 C20H10NO3S+ 3 344.0376 1.03
344.0394 C23H8N2S+ 1 344.0403 -2.5
370.0898 C23H16NO2S+ 2 370.0896 0.36
371.0861 C30H11+ 2 371.0855 1.63
411.079 C32H11O+ 3 411.0804 -3.39
411.0802 C32H11O+ 3 411.0804 -0.5
411.0823 C32H11O+ 3 411.0804 4.51
427.1222 C26H21NO3S+ 4 427.1237 -3.42
427.1239 C26H21NO3S+ 3 427.1237 0.58
427.1257 C26H21NO3S+ 2 427.1237 4.66
428.1158 C28H16N2O3+ 1 428.1155 0.54
428.1181 C25H20N2O3S+ 3 428.1189 -1.96
428.1196 C33H16O+ 4 428.1196 0.02
428.1205 C33H16O+ 3 428.1196 2.26
428.1221 C28H18N3S+ 2 428.1216 1.23
453.1241 C33H15N3+ 2 453.126 -4.35
453.1262 C33H15N3+ 2 453.126 0.3
453.1278 C33H15N3+ 3 453.126 3.94
455.1059 C26H19N2O4S+ 2 455.106 -0.32
456.1085 C29H16N2O4+ 1 456.1105 -4.2
456.1091 C29H16N2O4+ 1 456.1105 -3.07
469.1214 C27H21N2O4S+ 2 469.1217 -0.53
469.1221 C27H21N2O4S+ 3 469.1217 0.9
469.1234 C27H21N2O4S+ 3 469.1217 3.69
470.1243 C30H18N2O4+ 1 470.1261 -3.81
470.1259 C30H18N2O4+ 1 470.1261 -0.4
470.1275 C30H18N2O4+ 3 470.1261 2.97
581.2218 C33H33N4O4S+ 1 581.2217 0.19
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
68.013 17715.4 56
68.0131 20250 64
70.0651 15063.5 48
84.0808 19489 62
94.0287 22815.1 73
97.0761 27714.1 88
97.0762 25653.5 82
112.0757 23312.8 74
112.0758 25363.9 81
112.0995 22117.8 70
112.0996 33172.7 106
125.1073 20334 65
127.1229 17756.5 56
127.1231 15160.8 48
245.0415 19689.9 63
245.0424 16196.5 51
258.0495 24079.1 77
258.0502 11927 38
259.0469 21493.6 68
260.0521 67763.7 217
260.0525 48590.4 155
261.0559 27397.3 87
261.0567 15918.6 50
272.0518 28394.4 90
272.0522 37787.8 121
272.0528 22809.2 73
273.0581 17764.1 56
273.0592 16531.2 52
273.0603 13816.8 44
274.0412 30257.4 96
274.0424 18295.2 58
274.0433 9730 31
274.0441 15981.1 51
286.0673 13819.9 44
286.0684 24307.6 77
286.0697 15985.3 51
288.0475 62508.3 200
288.0478 51728.4 165
289.0505 21441.1 68
289.0515 17185.8 55
289.0522 13580.1 43
289.0544 9771 31
344.0363 21956.4 70
344.0373 17008.4 54
344.0379 15274.2 48
344.0394 26221.8 83
370.0898 7993.7 25
371.0861 11472.4 36
411.079 21915.9 70
411.0802 14713.1 47
411.0823 13310.8 42
427.1222 10732.4 34
427.1239 14523.8 46
427.1257 22722.2 72
428.1158 10756.9 34
428.1181 22498.2 72
428.1196 24258.7 77
428.1205 13339.7 42
428.1221 11951.4 38
453.1241 16507.6 52
453.1262 20723.3 66
453.1278 21619.5 69
455.1059 253184.2 810
456.1085 70855 226
456.1091 79245.2 253
469.1214 55440.9 177
469.1221 50318.3 161
469.1234 22374.9 71
470.1243 13070 41
470.1259 22988.4 73
470.1275 24194.7 77
581.2218 311910.8 999
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