ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010339
RECORD_TITLE: ORTHO-BROMOBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO-BROMOBENZOIC ACID
CH$NAME: 2-BROMOBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅BrO₂
CH$EXACT_MASS: 199.94729
CH$SMILES: OC(=O)c(c1)c(Br)ccc1
CH$IUPAC: InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
CH$LINK: CAS 88-65-3
CH$LINK: INCHIKEY XRXMNWGCKISMOH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3038690

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0udi-9430000000-7c515a6fcedea63a4731
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  25 1.45 15
  26 4.93 49
  27 5.16 52
  29 3.67 37
  36 2.09 21
  37 16.23 162
  38 21.72 217
  39 25.83 258
  44 3.09 31
  45 27.71 277
  48 1.24 12
  49 11.3 113
  50 77 770
  51 29.21 292
  52 2.49 25
  53 6.06 61
  60 1.49 15
  61 3.88 39
  62 3.53 35
  63 7.02 70
  64 5.79 58
  65 31.83 318
  66 2.95 30
  73 9.13 91
  74 36.87 369
  75 47.75 478
  76 52.6 526
  77 26.94 269
  78 3.08 31
  79 5.64 56
  80 2.13 21
  81 5.49 55
  82 2.07 21
  92 5.14 51
  93 3.63 36
  104 2.27 23
  121 2.37 24
  128 1.03 10
  129 1.42 14
  130 1 10
  131 1.53 15
  139 1.53 15
  155 26.36 264
  156 3.7 37
  157 25.56 256
  158 2.41 24
  172 2.17 22
  174 2.03 20
  183 78.68 787
  184 6.39 64
  185 76.47 765
  186 5.91 59
  200 99.99 999
  201 8.63 86
  202 97.26 973
  203 8.29 83
//