ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010391
RECORD_TITLE: 3-PHENYLBUTYRIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 3-PHENYLBUTYRIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: OC(=O)CC(C)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
CH$LINK: INCHIKEY ZZEWMYILWXCRHZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10863421

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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-3900000000-423d6d32dc253ecb2d28
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41 3.8 38
  42 1.5 15
  43 8.2 82
  44 0.13 1
  45 1.4 14
  55 3.5 35
  56 3 30
  57 0.36 4
  58 3.7 37
  60 3.6 36
  69 3 30
  70 0.23 2
  71 3 30
  73 1.2 12
  77 3.2 32
  78 0.23 2
  79 7.8 78
  81 1 10
  82 1 10
  83 0.13 1
  84 1.2 12
  85 1.7 17
  91 3.7 37
  95 0.09 1
  99 1 10
  103 3.6 36
  104 5.5 55
  105 99.99 999
  106 10.8 108
  107 11 110
  108 1.1 11
  117 0.14 1
  118 16 160
  119 3 30
  120 0.4 4
  121 0.4 4
  131 2.3 23
  149 1.8 18
  163 0.2 2
  164 3.05 31
  165 3.5 35
//