ACCESSION: MSBNK-Antwerp_Univ-AN121126
RECORD_TITLE: BPS glucuronide; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-996
AC$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 8808.48
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$SPLASH: splash10-0002-9480000000-374aa645555ee0406559
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0145 C2H3O2- 1 59.0139 10.62
  75.0084 C2H3O3- 1 75.0088 -4.54
  85.0298 C4H5O2- 1 85.0295 3.59
  92.0263 C6H4O- 1 92.0268 -5.29
  95.0126 C5H3O2- 1 95.0139 -12.95
  99.0081 C4H3O3- 1 99.0088 -7.13
  108.0226 C6H4O2- 2 108.0217 8.26
  113.024 C5H5O3- 1 113.0244 -4.09
  115.005 C4H3O4- 2 115.0037 11.66
  249.0225 C12H9O4S- 4 249.0227 -0.98
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0145 558 254
  75.0084 255.5 116
  85.0298 445.9 203
  92.0263 265 121
  95.0126 384.7 175
  99.0081 504.7 230
  108.0226 336.3 153
  113.024 716.2 327
  115.005 210.1 95
  249.0225 2186.6 999
//