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MassBank Record: TUE00123

Benzophenone-2; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+

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

ACCESSION: TUE00123
RECORD_TITLE: Benzophenone-2; 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$NAME: Benzophenone-2
CH$NAME: 2,2',4,4'-tetrahydroxybenzophenone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H10O5
CH$EXACT_MASS: 246.05282
CH$SMILES: c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O
CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8253
CH$LINK: COMPTOX DTXSID5041306
CH$LINK: PUBCHEM CID:8571

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$FOCUSED_ION: PRECURSOR_M/Z 247.06010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-001r-9500000000-b0627559416a799754da
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0333 1331 128
  43.0174 89 9
  53.0386 2606 250
  66.0336 141 14
  68.9970 1781 171
  69.0332 63 6
  81.0336 10422 999
  81.0714 110 11
  109.0282 1335 128
  124.0868 396 38
  127.0544 66 6
  137.0233 8334 799
//

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