ACCESSION: MSBNK-UoB-XB000212
RECORD_TITLE: KU60648_BTP_M10; 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 Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 27954
CH$NAME: KU60648_BTP_M10
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C31H28N2O9S
CH$EXACT_MASS: 604.1516
CH$SMILES: O=C1C=C(N2CCOCC2)OC3=C1C=CC=C3C4=C(SC5=CC=CC=C56)C6=C(N(C7C(O)C(O)C(O)C(C(O)=O)O7)[H])C=C4
CH$IUPAC: InChI=1S/C31H28N2O9S/c34-20-14-22(33-10-12-40-13-11-33)41-27-15(5-3-6-17(20)27)16-8-9-19(23-18-4-1-2-7-21(18)43-29(16)23)32-30-26(37)24(35)25(36)28(42-30)31(38)39/h1-9,14,24-26,28,30,32,35-37H,10-13H2,(H,38,39)
CH$LINK: INCHIKEY
HFYKQUUKTPHBCS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.092 min
MS$FOCUSED_ION: BASE_PEAK 605.1588
MS$FOCUSED_ION: PRECURSOR_M/Z 605.1588
MS$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: splash10-0adi-0093602000-9ddc4a93793b2b156bc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.0757 C6H10NO+ 1 112.0757 0.49
234.0494 C16H10S+ 2 234.0498 -1.69
245.0411 C17H9S+ 2 245.0419 -3.44
245.0419 C17H9S+ 1 245.0419 -0.17
247.0573 C17H11S+ 1 247.0576 -1.14
247.0578 C17H11S+ 1 247.0576 0.69
258.048 C9H10N2O7+ 1 258.0483 -0.96
258.0493 C18H10S+ 2 258.0498 -1.71
258.05 C18H10S+ 1 258.0498 1.07
259.0557 C9H11N2O7+ 1 259.0561 -1.49
259.0571 C9H11N2O7+ 2 259.0561 4.04
260.0518 C10H12O8+ 2 260.0527 -3.19
260.053 C17H10NS+ 2 260.0528 0.65
261.0564 C20H7N+ 1 261.0573 -3.63
261.0573 C20H7N+ 2 261.0573 0.11
262.068 C10H14O8+ 2 262.0683 -1.37
262.0685 C17H12NS+ 2 262.0685 -0.01
272.0508 C15H12O3S+ 2 272.0502 2.26
272.0518 C11H12O8+ 2 272.0527 -3.07
272.0528 C18H10NS+ 2 272.0528 -0.08
272.0539 C18H10NS+ 2 272.0528 3.96
273.0599 C11H13O8+ 2 273.0605 -1.99
273.0605 C11H13O8+ 2 273.0605 0.02
274.0403 C13H10N2O3S+ 2 274.0407 -1.2
274.0411 C21H6O+ 2 274.0413 -0.9
274.0433 C9H10N2O8+ 1 274.0432 0.48
274.0676 C18H12NS+ 2 274.0685 -3.2
274.0698 C14H12NO5+ 2 274.071 -4.54
274.0704 C14H12NO5+ 2 274.071 -2.36
286.0682 C12H14O8+ 2 286.0683 -0.42
286.0687 C19H12NS+ 2 286.0685 0.88
289.0549 C11H13O9+ 2 289.0554 -1.71
289.0556 C18H11NOS+ 2 289.0556 0
290.0616 C15H14O4S+ 1 290.0607 2.9
290.0634 C18H12NOS+ 2 290.0634 0.08
303.0455 C10H11N2O9+ 2 303.0459 -1.32
303.0465 C10H11N2O9+ 2 303.0459 1.85
303.0488 C19H11O2S+ 3 303.0474 4.43
317.0499 C19H11NO2S+ 1 317.0505 -1.94
317.0508 C19H11NO2S+ 1 317.0505 0.85
318.0564 C16H14O5S+ 2 318.0556 2.48
318.0574 C19H12NO2S+ 1 318.0583 -2.98
356.0734 C22H14NO2S+ 1 356.074 -1.63
371.0837 C22H15N2O2S+ 3 371.0849 -3.11
371.0847 C22H15N2O2S+ 2 371.0849 -0.57
372.0863 C22H14NO5+ 2 372.0866 -1.06
372.0883 C16H20O8S+ 4 372.0873 2.62
372.0903 C19H18NO5S+ 2 372.09 0.7
428.1165 C22H22NO6S+ 2 428.1162 0.71
428.1187 C25H20N2O3S+ 1 428.1189 -0.42
428.1206 C25H20N2O3S+ 2 428.1189 3.93
429.1259 C25H21N2O3S+ 2 429.1267 -2.07
430.1276 C25H20NO6+ 4 430.1285 -2.2
430.1296 C19H26O9S+ 3 430.1292 0.87
430.1303 C19H26O9S+ 4 430.1292 2.65
441.1263 C26H21N2O3S+ 1 441.1267 -0.96
441.127 C26H21N2O3S+ 1 441.1267 0.53
442.1265 C26H20NO6+ 3 442.1285 -4.48
442.1302 C29H18N2O3+ 4 442.1312 -2.23
442.1318 C23H24NO6S+ 2 442.1319 -0.24
471.1374 C27H23N2O4S+ 1 471.1373 0.12
472.1372 C27H22NO7+ 2 472.1391 -3.9
472.1401 C27H22NO7+ 3 472.1391 2.15
472.1407 C27H22NO7+ 3 472.1391 3.38
605.1588 C31H29N2O9S+ 1 605.1588 -0.07
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
112.0757 43524 110
234.0494 12781.6 32
245.0411 40518.7 103
245.0419 31706.2 80
247.0573 70322.8 179
247.0578 47658.3 121
258.048 40743.7 103
258.0493 40848.9 104
258.05 37225 94
259.0557 36053.1 91
259.0571 14740.1 37
260.0518 75297.4 191
260.053 73286.7 186
261.0564 55546.3 141
261.0573 38182.5 97
262.068 56966.4 145
262.0685 29435.3 74
272.0508 17019.6 43
272.0518 37234.1 94
272.0528 50284.8 128
272.0539 16925.5 43
273.0599 79149.1 201
273.0605 27626.2 70
274.0403 33126.8 84
274.0411 63549.8 161
274.0433 38984.5 99
274.0676 26117.5 66
274.0698 63486.7 161
274.0704 34083.4 86
286.0682 41818.2 106
286.0687 39362.9 100
289.0549 45695.5 116
289.0556 21018.4 53
290.0616 49817.9 126
290.0634 43374.8 110
303.0455 30311.8 77
303.0465 46270.7 117
303.0488 7304.3 18
317.0499 35813.7 91
317.0508 47665.6 121
318.0564 19353.2 49
318.0574 49450.4 125
356.0734 32292.6 82
371.0837 27081.7 68
371.0847 60354.3 153
372.0863 37150.1 94
372.0883 36372.8 92
372.0903 62592.7 159
428.1165 10955.2 27
428.1187 116653.8 297
428.1206 10288.8 26
429.1259 110940.1 282
430.1276 13689.8 34
430.1296 50580.5 128
430.1303 58531.1 149
441.1263 73758.1 187
441.127 43346.6 110
442.1265 57118.1 145
442.1302 52649.6 134
442.1318 27291.7 69
471.1374 195716.5 498
472.1372 19176.3 48
472.1401 53738.3 136
472.1407 94612.4 240
605.1588 392207.4 999
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