ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005883
RECORD_TITLE: ALPHA-PHENYLBUTYRIC 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$NAME: ALPHA-PHENYLBUTYRIC ACID
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0006-9400000000-988e77503c377b5a2e3e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  27 3.27 33
  28 3.05 31
  29 1.09 11
  39 8.5 85
  41 12.85 129
  50 2.61 26
  51 7.84 78
  52 2.4 24
  53 1.09 11
  62 1.31 13
  63 4.14 41
  64 1.31 13
  65 4.58 46
  75 1.09 11
  76 1.09 11
  77 9.59 96
  78 6.97 70
  79 8.06 81
  80 3.27 33
  89 3.27 33
  90 3.05 31
  91 99.99 999
  92 13.29 133
  102 1.09 11
  103 4.36 44
  104 3.92 39
  105 1.31 13
  107 2.61 26
  108 1.96 20
  115 3.92 39
  116 1.09 11
  117 3.92 39
  118 2.82 28
  119 62.35 624
  120 6.75 68
//