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MassBank Record: TUE00127

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: TUE00127
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 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$FOCUSED_ION: PRECURSOR_M/Z 245.04554
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-05mo-9300000000-5eafe3464d817fb146bf
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.0231 384 8
  41.0026 20580 436
  49.0079 3015 64
  63.0237 820 17
  65.0031 6863 145
  65.0395 39143 829
  67.0187 15637 331
  68.9956 453 10
  89.0394 859 18
  91.0188 45430 963
  107.0137 713 15
  108.0214 3439 73
  109.0295 47149 999
  130.0422 457 10
  131.0499 436 9
  135.0082 2825 60
  158.0372 619 13
  159.0450 811 17
  161.0242 725 15
//

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