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MassBank Record: TUE00116

Benzophenone-1; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-

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

ACCESSION: TUE00116
RECORD_TITLE: Benzophenone-1; 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$NAME: Benzophenone-1
CH$NAME: 2,4-dihydroxybenzophenone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H10O3
CH$EXACT_MASS: 214.06300
CH$SMILES: c1ccc(cc1)C(=O)c2ccc(cc2O)O
CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8254
CH$LINK: COMPTOX DTXSID8022406
CH$LINK: PUBCHEM CID:8572

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$FOCUSED_ION: PRECURSOR_M/Z 213.05572
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-01pc-4930000000-5b6244428a5a34d97593
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0026 6483 37
  49.0080 1036 6
  65.0031 2379 14
  77.0395 4112 23
  91.0190 131950 753
  121.0291 3659 21
  135.0088 175089 999
  141.0707 3543 20
  143.0501 3941 22
  169.0659 73007 417
  171.0450 4704 27
  213.0558 111089 634
//

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