TUE00126.txt

ACCESSION: TUE00126
RECORD_TITLE: Benzophenone-2; 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$NAME: Benzophenone-2
CH$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 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 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: splash10-0a4r-1900000000-0dc27da4ce29b1388cfd
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0026 2165 16
  65.0395 7382 54
  67.0186 1808 13
  91.0188 37678 276
  109.0295 136611 999
  135.0087 105490 771
  157.0658 2001 15
  159.0450 4245 31
  201.0554 3287 24
  245.0456 2203 16
//