ACCESSION: MSBNK-UoB-XB000213
RECORD_TITLE: KU60648_BTP_M20; 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 28185

CH$NAME: KU60648_BTP_M20
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₃H₃₀N₄O₆S
CH$EXACT_MASS: 610.1886
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$FOCUSED_ION: BASE_PEAK 611.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 611.1959
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$SPLASH: splash10-08fr-3050905000-9900409dcc7c5f563a51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.16
  91.0572 C4H11S+ 1 91.0576 -3.96
  99.0917 C5H11N2+ 1 99.0917 -0.22
  260.0525 C17H10NS+ 1 260.0528 -1.29
  260.0535 C17H10NS+ 2 260.0528 2.47
  272.0526 C18H10NS+ 1 272.0528 -0.86
  273.0577 C15H13O3S+ 3 273.058 -1.05
  288.0467 C18H10NOS+ 2 288.0478 -3.85
  288.0481 C18H10NOS+ 2 288.0478 1.18
  429.1242 C31H15N3+ 4 429.126 -4.23
  429.1265 C31H15N3+ 3 429.126 0.96
  441.1262 C32H15N3+ 3 441.126 0.4
  455.1062 C26H19N2O4S+ 2 455.106 0.51
  456.1088 C21H20N4O6S+ 2 456.1098 -2.27
  485.1131 C30H17N2O5+ 1 485.1132 -0.17
  485.1166 C27H21N2O5S+ 2 485.1166 0.05
  512.1257 C33H20O6+ 3 512.1254 0.57
  611.1953 C33H31N4O6S+ 1 611.1959 -1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.0651 15242.8 209
  91.0572 4703.7 64
  99.0917 24599.5 338
  260.0525 13958 192
  260.0535 17176.7 236
  272.0526 10930.4 150
  273.0577 5886.2 80
  288.0467 12221.5 168
  288.0481 18067.4 248
  429.1242 9313.1 128
  429.1265 17632.9 242
  441.1262 16772 230
  455.1062 53867.6 741
  456.1088 16518.6 227
  485.1131 7835.6 107
  485.1166 8108.6 111
  512.1257 7014.9 96
  611.1953 72601.4 999
//