ACCESSION: MSBNK-UoB-XB000209
RECORD_TITLE: KU60648_BTP_M19; 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 27613
CH$NAME: KU60648_BTP_M19
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C33H30N4O5S
CH$EXACT_MASS: 594.1937
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 0.012 min
MS$FOCUSED_ION: BASE_PEAK 595.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 595.201
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$SPLASH: splash10-0a4j-0051940000-3a7fff9a0396829b9606
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0131 C3H2NO+ 1 68.0131 -0.01
94.0286 C5H4NO+ 1 94.0287 -1.44
112.0757 C6H10NO+ 1 112.0757 -0.19
113.1072 C6H13N2+ 1 113.1073 -1.24
141.1023 C7H13N2O+ 2 141.1022 0.55
180.1018 C10H14NO2+ 3 180.1019 -0.64
260.0507 C14H12O3S+ 2 260.0502 2.09
260.0521 C17H10NS+ 1 260.0528 -2.99
260.0524 C17H10NS+ 1 260.0528 -1.58
261.0556 C12H11N3O2S+ 2 261.0566 -4.18
261.0575 C12H11N3O2S+ 3 261.0566 3.3
272.0512 C15H12O3S+ 1 272.0502 3.94
272.0522 C18H10NS+ 1 272.0528 -2.43
272.0529 C18H10NS+ 2 272.0528 0.15
273.0571 C21H7N+ 3 273.0573 -0.75
273.0586 C15H13O3S+ 2 273.058 2.31
273.0594 C18H11NS+ 1 273.0607 -4.71
273.0609 C18H11NS+ 2 273.0607 0.99
274.0435 C16H8N3S+ 2 274.0433 0.49
274.0445 C18H10OS+ 3 274.0447 -0.62
288.0475 C18H10NOS+ 3 288.0478 -0.94
288.0489 C12H8N4O5+ 2 288.0489 0.07
289.0516 C15H13O4S+ 4 289.0529 -4.4
289.0528 C15H13O4S+ 3 289.0529 -0.45
289.0537 C15H13O4S+ 2 289.0529 2.88
302.0637 C19H12NOS+ 2 302.0634 0.84
303.1704 C17H23N2O3+ 2 303.1703 0.11
344.035 C18H8N4O2S+ 3 344.0362 -3.71
344.0363 C18H8N4O2S+ 3 344.0362 0.19
344.0377 C18H8N4O2S+ 3 344.0362 4.09
371.0855 C30H11+ 2 371.0855 -0.1
371.0867 C30H11+ 2 371.0855 3.11
371.0887 C27H15S+ 2 371.0889 -0.47
411.0766 C27H11N2O3+ 2 411.0764 0.42
411.0799 C24H15N2O3S+ 3 411.0798 0.31
411.0804 C32H11O+ 3 411.0804 -0.09
427.1218 C24H19N4O2S+ 4 427.1223 -1.13
427.124 C26H21NO3S+ 3 427.1237 0.87
428.1179 C25H20N2O3S+ 3 428.1189 -2.42
428.1194 C33H16O+ 3 428.1196 -0.45
428.121 C33H16O+ 4 428.1196 3.4
429.1237 C28H17N2O3+ 2 429.1234 0.88
429.1249 C28H17N2O3+ 3 429.1234 3.51
441.1259 C26H21N2O3S+ 2 441.1267 -1.93
441.1284 C26H21N2O3S+ 2 441.1267 3.74
455.1059 C26H19N2O4S+ 2 455.106 -0.19
456.1084 C29H16N2O4+ 1 456.1105 -4.4
456.1094 C29H16N2O4+ 1 456.1105 -2.4
469.1185 C30H17N2O4+ 1 469.1183 0.44
469.1206 C33H15N3O+ 3 469.121 -0.82
469.1217 C27H21N2O4S+ 2 469.1217 0.18
469.1231 C27H21N2O4S+ 3 469.1217 3.01
470.124 C30H18N2O4+ 1 470.1261 -4.56
470.126 C30H18N2O4+ 1 470.1261 -0.34
470.1281 C30H18N2O4+ 3 470.1261 4.14
512.1253 C28H22N3O5S+ 2 512.1275 -4.16
512.1279 C28H22N3O5S+ 2 512.1275 0.9
595.201 C33H31N4O5S+ 1 595.201 0.11
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
68.0131 7666.4 60
94.0286 6059.7 47
112.0757 7987.2 62
113.1072 6963.8 54
141.1023 8212.7 64
180.1018 10133 79
260.0507 9519.4 74
260.0521 22082.5 172
260.0524 21783.5 170
261.0556 8513.1 66
261.0575 7048.4 55
272.0512 9126.2 71
272.0522 13219.4 103
272.0529 10118.7 79
273.0571 5241.6 41
273.0586 6457.1 50
273.0594 8521 66
273.0609 9544.5 74
274.0435 7041.8 55
274.0445 7075.7 55
288.0475 20890.4 163
288.0489 11756.1 92
289.0516 8753.9 68
289.0528 7775.7 60
289.0537 8008 62
302.0637 7123.4 55
303.1704 5251.1 41
344.035 9354.4 73
344.0363 8478.9 66
344.0377 6981.9 54
371.0855 7131 55
371.0867 6469.3 50
371.0887 7728.5 60
411.0766 8545 66
411.0799 7375.4 57
411.0804 9710.4 76
427.1218 6794.7 53
427.124 7244 56
428.1179 8757.6 68
428.1194 13070.5 102
428.121 10832.1 84
429.1237 7067.7 55
429.1249 6688.7 52
441.1259 6888.4 53
441.1284 6765.5 52
455.1059 82768 647
456.1084 24354.2 190
456.1094 25953.2 203
469.1185 12704.3 99
469.1206 21181.6 165
469.1217 20921.8 163
469.1231 10622.9 83
470.124 7680.9 60
470.126 6701.4 52
470.1281 8349.6 65
512.1253 8429.3 65
512.1279 7066.8 55
595.201 127604.8 999
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