ACCESSION: MSBNK-Eawag-EQ338003
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-8a4b9fa9b51e24275f3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  75.0226 C6H3+ 1 75.0229 -4.89
  77.0384 C6H5+ 1 77.0386 -1.9
  83.0491 C5H7O+ 1 83.0491 -0.98
  86.9995 C4H4Cl+ 1 86.9996 -0.74
  93.0335 C6H5O+ 1 93.0335 0.2
  95.0491 C6H7O+ 1 95.0491 -0.43
  101.0596 C5H9O2+ 1 101.0597 -1.15
  105.0335 C7H5O+ 1 105.0335 -0.11
  110.9995 C6H4Cl+ 1 110.9996 -0.76
  111.0441 C6H7O2+ 2 111.0441 0.4
  129.0101 C6H6ClO+ 1 129.0102 -0.61
  138.9945 C7H4ClO+ 1 138.9945 -0.35
  217.0415 C13H10ClO+ 1 217.0415 0.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 556706.3 4
  75.0226 291871.5 2
  77.0384 1090651.8 8
  83.0491 228063.3 1
  86.9995 382870.7 2
  93.0335 135825.6 1
  95.0491 1691764.1 12
  101.0596 182760.1 1
  105.0335 48863152 366
  110.9995 552435.9 4
  111.0441 655754.4 4
  129.0101 1137522.9 8
  138.9945 133210072 999
  217.0415 5353128 40
//