ACCESSION: MSBNK-Eawag-EQ338002
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3380

CH$NAME: 4-Chlorobenzophenone
CH$NAME: 4-Chlorobenzophenon
CH$NAME: (4-chlorophenyl)-phenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉ClO
CH$EXACT_MASS: 216.03419
CH$SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
CH$LINK: CAS 134-85-0
CH$LINK: PUBCHEM CID:8653
CH$LINK: INCHIKEY UGVRJVHOJNYEHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8331
CH$LINK: COMPTOX DTXSID2051687

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0415
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00kr-0930000000-1c23a424635e55247ff8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.43
  51.0229 C4H3+ 1 51.0229 -0.72
  77.0382 C6H5+ 1 77.0386 -4.5
  95.0491 C6H7O+ 1 95.0491 -0.85
  105.0335 C7H5O+ 1 105.0335 0.18
  110.9994 C6H4Cl+ 1 110.9996 -2.2
  111.0441 C6H7O2+ 2 111.0441 0.04
  138.9945 C7H4ClO+ 1 138.9945 -0.14
  217.0415 C13H10ClO+ 1 217.0415 0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50.015 157001.2 1
  51.0229 135906.4 1
  77.0382 397978.1 3
  95.0491 270599.8 2
  105.0335 43709356 348
  110.9994 597177.9 4
  111.0441 453381.2 3
  138.9945 125221200 999
  217.0415 71742088 572
//