ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00146
RECORD_TITLE: Benzophenone-4; LC-ESI-QTOF; MS2; CE: 20.0V; [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$NAME: Benzophenone-4
CH$NAME: Sulisobenzone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂O₆S
CH$EXACT_MASS: 308.03546
CH$SMILES: COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O
CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18829
CH$LINK: COMPTOX DTXSID2042436
CH$LINK: PUBCHEM CID:19988

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 307.02818
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0a4i-0059000000-b9a35ff3e9d6a406e10d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.9573 1851 72
  80.9650 211 8
  94.9940 167 7
  182.0370 1048 41
  200.0465 204 8
  210.0321 2514 98
  211.0394 1011 39
  212.0479 333 13
  213.9583 185 7
  216.9874 142 6
  227.0711 4448 173
  228.0424 2042 80
  228.9813 1150 45
  263.0007 233 9
  264.0097 767 30
  266.9863 806 31
  290.9963 1393 54
  292.0032 573 22
  307.0278 25616 999
//