ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011623
RECORD_TITLE: TEREPHTHALIC 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$NAME: TEREPHTHALIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 100-21-0
CH$LINK: INCHIKEY KKEYFWRCBNTPAC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6026080

AC$INSTRUMENT: HITACHI M-2500
AC$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$SPLASH: splash10-014j-4900000000-95e39c2780c93f2f98fd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37 1.8 18
  38 2.88 29
  39 6.05 61
  44 1.12 11
  45 7.38 74
  49 1.27 13
  50 12.53 125
  51 8.38 84
  52 1.84 18
  53 2.53 25
  63 1.75 18
  65 26.12 261
  66 1.95 20
  73 2.19 22
  74 10.52 105
  75 8.93 89
  76 9.06 91
  77 5.66 57
  78 1.04 10
  93 3.72 37
  103 2.85 29
  104 3.58 36
  105 2.86 29
  120 1.16 12
  121 27.99 280
  122 2.89 29
  138 2.31 23
  148 1.06 11
  149 99.99 999
  150 8.97 90
  166 91.76 918
  167 8.46 85
  168 1.1 11
//