ACCESSION: MSBNK-Eawag-EA016310
RECORD_TITLE: Bisphenol A; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0532-9340000000-c3298310f84ad87b1310
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -0.58
  95.0854 C7H11+ 1 95.0855 -1.02
  109.1015 C8H13+ 1 109.1012 2.96
  219.0899 C12H13NO3+ 1 219.089 3.95
  229.1218 C15H17O2+ 1 229.1223 -2.03
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0698 3448.7 730
  95.0854 4718.9 999
  109.1015 2949.9 624
  219.0899 1993.4 422
  229.1218 2112.5 447
//