ACCESSION: MSBNK-Eawag-EA016301
RECORD_TITLE: Bisphenol A; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 163

CH$NAME: Bisphenol A
CH$NAME: 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆O₂
CH$EXACT_MASS: 228.1150
CH$SMILES: CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
CH$LINK: CAS 80-05-7
CH$LINK: CHEBI 33216
CH$LINK: KEGG C13624
CH$LINK: PUBCHEM CID:6623
CH$LINK: INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6371
CH$LINK: COMPTOX DTXSID7020182

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 132.958
MS$FOCUSED_ION: PRECURSOR_M/Z 229.1223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0zfs-4960000000-b4ebb7f1ff08fbb41adb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0853 C7H11+ 1 95.0855 -2.17
  159.1163 C12H15+ 1 159.1168 -3.56
  169.0863 C9H13O3+ 1 169.0859 2.18
  201.0794 C12H11NO2+ 1 201.0784 4.77
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  95.0853 3169.6 599
  159.1163 4593.7 868
  169.0863 2483.1 469
  201.0794 5285.2 999
//