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MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00115

Benzophenone-1; LC-ESI-QTOF; MS2; CE: 10.0V; [M-H]-

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

ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00115
RECORD_TITLE: Benzophenone-1; LC-ESI-QTOF; MS2; CE: 10.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$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$SPLASH: splash10-03di-0190000000-907cf9106698c0bb8e73
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  91.0190 12553 33
  135.0086 40530 106
  169.0657 15234 40
  213.0558 380690 999
//

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