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MassBank Record: TUE00153

Benzophenone-8; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+

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

ACCESSION: TUE00153
RECORD_TITLE: Benzophenone-8; 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$NAME: Benzophenone-8
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 245.08084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-01bc-9400000000-ed92fd233e08bf95537b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0223 314 43
  41.0380 276 38
  43.0165 56 8
  51.0232 55 8
  52.0304 217 30
  55.0175 64 9
  58.9785 110 15
  65.0388 7320 999
  65.0728 73 10
  67.0542 349 48
  68.9968 65 9
  77.0384 143 20
  80.0258 257 35
  83.9990 64 9
  93.0336 3879 529
  95.0490 2072 283
  102.9673 266 36
  108.0204 648 88
  121.0284 5448 744
  123.0431 116 16
  128.0608 120 16
  139.0549 51 7
  151.0387 1729 236
//

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