ACCESSION: MSBNK-Eawag-EA023011
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 60%; 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 230

CH$NAME: Benzophenone-3
CH$NAME: 2-Hydroxy-4-methoxybenzophenone
CH$NAME: (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.0786
CH$SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS 131-57-7
CH$LINK: KEGG C14285
CH$LINK: PUBCHEM CID:4632
CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4471
CH$LINK: COMPTOX DTXSID3022405

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.0859
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
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$SPLASH: splash10-0udi-0900000000-2952f2aadcf45f405c21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  77.0385 C6H5+ 1 77.0386 -0.6
  95.0491 C6H7O+ 1 95.0491 -0.22
  105.0335 C7H5O+ 1 105.0335 -0.11
  108.0206 C6H4O2+ 1 108.0206 0.09
  123.0441 C7H7O2+ 1 123.0441 0.03
  136.0151 C7H4O3+ 1 136.0155 -2.61
  151.0389 C8H7O3+ 1 151.039 -0.2
  168.057 C12H8O+ 1 168.057 0.08
  229.0858 C14H13O3+ 1 229.0859 -0.61
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0385 312393.6 5
  77.0385 826761.3 14
  95.0491 1986636.8 33
  105.0335 24906152.4 421
  108.0206 227042.1 3
  123.0441 547403.2 9
  136.0151 73327 1
  151.0389 58984558.4 999
  168.057 179530.4 3
  229.0858 916209.9 15
//