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MassBank Record: JP005285

O-CHLOROBENZOIC ACID; EI-B; MS

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

ACCESSION: JP005285
RECORD_TITLE: O-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$NAME: O-CHLOROBENZOIC ACID
CH$NAME: 2-CHLOROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5ClO2
CH$EXACT_MASS: 155.99781
CH$SMILES: OC(=O)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: INCHIKEY IKCLCGXPQILATA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4024771

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$SPLASH: splash10-0a4r-4900000000-5757c9282425922eb936
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  27 1.74 17
  37 4.84 48
  37.5 2.9 29
  38 7.17 72
  39 5.62 56
  45 3.19 32
  49 3.34 33
  50 23.63 236
  51 12.58 126
  53 1.45 15
  55.5 2.51 25
  60 1.16 12
  61 1.45 15
  62 1.26 13
  63 2.51 25
  64 2.61 26
  65 4.5 45
  69.5 3.15 32
  70.5 1.16 12
  73 3.39 34
  74 12.06 121
  75 28.58 286
  76 16.71 167
  77 9.06 91
  78 1.16 12
  84 2.13 21
  85 3.63 36
  86 1.06 11
  87 1.35 14
  92 1.4 14
  110 1.45 15
  111 36.56 366
  112 3.97 40
  113 11.86 119
  114 1.3 13
  121 1.5 15
  128 2.91 29
  139 99.99 999
  140 8.51 85
  141 33.03 330
  142 2.47 25
  156 81.65 817
  157 6.83 68
  158 26.93 269
  159 2.13 21
//

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