ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00133
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$SPLASH: splash10-004j-9400000000-e9226c86961ff5d9d15b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0381 3446 92
  43.0170 293 8
  51.0225 2024 54
  52.0306 2543 68
  55.0177 819 22
  57.0695 323 9
  65.0387 7843 210
  67.0543 3464 93
  68.9969 978 26
  77.0386 37301 999
  80.0256 3741 100
  93.0335 1382 37
  95.0491 20488 549
  105.0333 9197 246
  108.0204 8145 218
  123.0438 2018 54
  136.0155 459 12
  140.0608 292 8
  151.0387 17540 470
//