ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005954
RECORD_TITLE: 2-PHENYLBUTYRIC ACID; CI-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$NAME: 2-PHENYLBUTYRIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: CCC(C(O)=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
CH$LINK: INCHIKEY OFJWFSNDPCAWDK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90861682

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-00kf-7900000000-ef760cb9988d25d69932
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  76 1.52 15
  77 9.1 91
  78 2.02 20
  79 5.84 58
  89 7.22 72
  90 4.18 42
  91 99.99 999
  92 9.78 98
  102 2.4 24
  103 4.02 40
  104 2.2 22
  107 5.38 54
  115 8.89 89
  116 2.34 23
  117 8.07 81
  118 4.37 44
  119 67.41 674
  120 8.3 83
  131 1.77 18
  135 2.32 23
  136 3.97 40
  164 45.9 459
  165 8.65 87
//