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MassBank Record: JP005274

P-CHLOROBENZOIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP005274
RECORD_TITLE: P-CHLOROBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: P-CHLOROBENZOIC ACID
CH$NAME: 4-CHLOROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9024772

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0bti-4900000000-77e4728242ff5dcde92a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  26 1.19 12
  27 1.68 17
  28 7.67 77
  36 2.48 25
  37 5.51 55
  37.5 5.65 57
  38 9.7 97
  39 4.21 42
  44 2.92 29
  45 3.2 32
  49 3.37 34
  50 26.22 262
  51 12.46 125
  52 1.01 10
  53 1.8 18
  55.5 3.21 32
  56.5 1.01 10
  61 1.91 19
  62 1.4 14
  63 1.97 20
  64 4.54 45
  65 4.6 46
  69.5 3.2 32
  70.5 1.12 11
  73 4.39 44
  74 16.23 162
  75 33.6 336
  76 8.88 89
  77 7.36 74
  84 1.79 18
  85 3.93 39
  87 1.35 14
  99 1.07 11
  104 1.01 10
  110 2.03 20
  111 49.16 492
  112 4.6 46
  113 16.66 167
  114 1.28 13
  128 2.71 27
  130 1.07 11
  139 99.99 999
  140 8.31 83
  141 34.22 342
  142 2.69 27
  156 84.69 847
  157 6.74 67
  158 29.29 293
  159 2.19 22
//

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