ACCESSION: MSBNK-UoB-XB000215
RECORD_TITLE: KU60648_BTP_M6; 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 8795

CH$NAME: KU60648_BTP_M6
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₇H₂₂N₂O₆S
CH$EXACT_MASS: 502.1199
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 0.013 min

MS$FOCUSED_ION: BASE_PEAK 503.127
MS$FOCUSED_ION: PRECURSOR_M/Z 503.1271
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$SPLASH: splash10-0kdi-9030850000-f8fba0628c4e21141f5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.29
  57.0699 C4H9+ 1 57.0699 -0.42
  67.0542 C5H7+ 1 67.0542 -0.72
  79.0542 C6H7+ 1 79.0542 -0.91
  97.0759 C5H9N2+ 1 97.076 -1.5
  260.0513 C14H12O3S+ 1 260.0502 4.32
  260.0527 C17H10NS+ 1 260.0528 -0.7
  429.1251 C25H21N2O3S+ 2 429.1267 -3.85
  429.1276 C25H21N2O3S+ 1 429.1267 1.98
  457.1218 C26H21N2O4S+ 1 457.1217 0.22
  485.1164 C27H21N2O5S+ 1 485.1166 -0.36
  503.1274 C27H23N2O6S+ 1 503.1271 0.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0542 4248.7 348
  57.0699 3962.8 324
  67.0542 4463.2 365
  79.0542 4283 350
  97.0759 4312.9 353
  260.0513 3881.7 318
  260.0527 4529.4 371
  429.1251 3991.1 327
  429.1276 5047.9 413
  457.1218 4275.2 350
  485.1164 5783.1 473
  503.1274 12191.6 999
//