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MassBank Record: TUE00117

Benzophenone-1; LC-ESI-QTOF; MS2; CE: 40.0V; [M-H]-

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

ACCESSION: TUE00117
RECORD_TITLE: Benzophenone-1; 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$NAME: Benzophenone-1
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 213.05572
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0006-9000000000-e8245ce018ab5121c5da
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0026 48735 342
  49.0078 13830 97
  51.0234 1505 11
  63.0237 4156 29
  65.0032 37246 262
  67.0185 3220 23
  77.0395 4248 30
  91.0190 142225 999
  101.0394 2001 14
  107.0137 2698 19
  135.0085 6783 48
  143.0501 1979 14
//

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