ACCESSION: MSBNK-Antwerp_Univ-AN121125
RECORD_TITLE: BPS glucuronide; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2021.08.12
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1211
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: BPS glucuronide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₈O₁₀S
CH$EXACT_MASS: 426.0621
CH$SMILES: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O[C@H]3C(C([C@H](C(O3)C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)/t13?,14-,15?,16?,18-/m1/s1
CH$LINK: INCHIKEY CUMWGMLODONKKD-OIJGMWSASA-N

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-953
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.190 min

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 425.0548
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7642.77
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 3.1.1

PK$SPLASH: splash10-01ot-6690300000-08c92f4972d4c349c9aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0139 C3H3O2- 1 71.0139 -0.02
  85.0306 C4H5O2- 1 85.0295 12.45
  99.0093 C4H3O3- 1 99.0088 5.27
  113.0242 C5H5O3- 1 113.0244 -1.87
  249.0229 C12H9O4S- 4 249.0227 0.71
  425.0551 C18H17O10S- 1 425.0548 0.67
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0139 228.7 119
  85.0306 413.6 215
  99.0093 750 391
  113.0242 1393.1 727
  249.0229 1914.3 999
  425.0551 707 368
//