ACCESSION: MSBNK-UoB-XB000204
RECORD_TITLE: KU60648_BTP_M22; 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 26500

CH$NAME: KU60648_BTP_M22
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₁H₂₈N₄O₄S
CH$EXACT_MASS: 552.1831
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 0.075 min

MS$FOCUSED_ION: BASE_PEAK 553.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 553.1904
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$SPLASH: splash10-0zfr-8000690000-b9f1358112ad143e34e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.73
  70.0652 C4H8N+ 1 70.0651 0.38
  99.0916 C5H11N2+ 1 99.0917 -0.29
  427.1104 C31H13N3+ 2 427.1104 0.06
  455.1028 C29H15N2O4+ 1 455.1026 0.38
  455.1046 C29H15N2O4+ 2 455.1026 4.33
  553.1908 C31H29N4O4S+ 1 553.1904 0.69
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0494 11424.2 266
  70.0652 12370.7 288
  99.0916 16871.2 393
  427.1104 8950.1 208
  455.1028 10586.4 247
  455.1046 11047.7 257
  553.1908 42796.3 999
//