ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00113
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 215.07028
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0040-9300000000-22c1c529f5d96991b24e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0227 1578 49
  53.0384 9077 284
  68.9970 4365 137
  70.9576 1042 33
  72.9370 1591 50
  77.0385 20257 635
  81.0336 31891 999
  105.0334 3376 106
  109.0282 3187 100
  113.9631 666 21
  114.9478 327 10
  115.0537 665 21
  137.0232 16325 511
//