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MassBank Record: TUE00156

Benzophenone-8; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00156
RECORD_TITLE: Benzophenone-8; 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$NAME: Benzophenone-8
CH$NAME: Dioxybenzone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H12O4
CH$EXACT_MASS: 244.07356
CH$SMILES: COc1ccc(c(c1)O)C(=O)c2ccccc2O
CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8251
CH$LINK: COMPTOX DTXSID3022403
CH$LINK: PUBCHEM CID:8569

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$FOCUSED_ION: PRECURSOR_M/Z 243.06628
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-006x-8900000000-41e6f76cb518b9945a46
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.0346 120704 999
  108.0215 24551 203
  123.0450 98738 817
  184.0526 2183 18
  195.0448 3856 32
  210.0323 1932 16
  211.0403 1411 12
  225.0554 2331 19
//

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