ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00131
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzophenone-3
CH$NAME: Oxybenzone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.07865
CH$SMILES: COc1ccc(c(c1)O)C(=O)c2ccccc2
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: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4471
CH$LINK: COMPTOX DTXSID3022405
CH$LINK: PUBCHEM CID:4632

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 229.08593
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-004i-0590000000-4e2b5ecc7de18b351252
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  77.0387 998 13
  105.0335 14415 194
  151.0389 32673 439
  229.0861 74364 999
//