ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010465
RECORD_TITLE: ISOPHTHALIC 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$NAME: ISOPHTHALIC ACID
CH$NAME: 1,3-BENZENEDICABOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)cc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: INCHIKEY QQVIHTHCMHWDBS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021485

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$SPLASH: splash10-014j-9800000000-17177e329f5b005af1b8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  26 1.22 12
  27 3.64 36
  29 2.12 21
  37 4.42 44
  38 7.31 73
  39 20.24 202
  40 1.17 12
  45 20.08 201
  49 2.82 28
  50 29.29 293
  51 19.27 193
  52 3.83 38
  53 5.53 55
  61 1.38 14
  62 1.96 20
  63 4 40
  64 2.27 23
  65 52.13 521
  66 5.52 55
  73 3.49 35
  74 18.27 183
  75 16.65 167
  76 20.94 209
  77 12.54 125
  78 1.43 14
  79 1.53 15
  92 2.59 26
  93 5.24 52
  103 2.94 29
  104 3.1 31
  105 3.62 36
  121 28.85 289
  122 2.87 29
  138 1.28 13
  149 99.99 999
  150 9.16 92
  151 1.01 10
  166 85.52 855
  167 10.64 106
  168 1.29 13
//