ACCESSION: MSBNK-UoB-XB000210
RECORD_TITLE: KU60648_BTP_M16; 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 27708

CH$NAME: KU60648_BTP_M16
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₃H₃₄N₄O₅S
CH$EXACT_MASS: 598.2250
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 0.085 min

MS$FOCUSED_ION: BASE_PEAK 599.2323
MS$FOCUSED_ION: PRECURSOR_M/Z 599.2323
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$SPLASH: splash10-00gj-9400250000-5f59aee703bfd601a979
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.42
  70.0651 C4H8N+ 1 70.0651 -0.05
  84.0808 C5H10N+ 1 84.0808 0.38
  85.076 C4H9N2+ 1 85.076 0.22
  97.0761 C5H9N2+ 1 97.076 0.58
  98.0839 C5H10N2+ 1 98.0838 0.67
  112.0996 C6H12N2+ 1 112.0995 0.88
  125.1072 C7H13N2+ 1 125.1073 -1.2
  127.123 C7H15N2+ 1 127.123 0.43
  455.1022 C29H15N2O4+ 1 455.1026 -0.9
  455.1046 C32H13N3O+ 3 455.1053 -1.66
  455.1066 C26H19N2O4S+ 3 455.106 1.32
  571.2013 C31H31N4O5S+ 1 571.201 0.56
  599.232 C33H35N4O5S+ 1 599.2323 -0.37
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 5943.1 140
  70.0651 36193.9 856
  84.0808 41906.2 991
  85.076 7610.7 180
  97.0761 15257.9 361
  98.0839 7279 172
  112.0996 10966.8 259
  125.1072 5742.5 135
  127.123 42203 999
  455.1022 12466.5 295
  455.1046 8503.4 201
  455.1066 10235.6 242
  571.2013 39139.1 926
  599.232 34693.2 821
//