ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010389
RECORD_TITLE: 4-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$NAME: 4-PHENYLBUTYRIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: OC(=O)CCCc(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
CH$LINK: INCHIKEY OBKXEAXTFZPCHS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2037631

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$SPLASH: splash10-0udl-7900000000-3308656352d708576a12
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41 3.4 34
  42 3.2 32
  43 14.8 148
  44 0.3 3
  45 2.7 27
  55 6.8 68
  56 4.9 49
  57 0.75 8
  58 6.4 64
  59 2.8 28
  60 13.4 134
  65 0.15 2
  67 1.4 14
  68 1.4 14
  69 5.1 51
  70 0.4 4
  71 5.7 57
  72 1.3 13
  73 2.7 27
  74 0.1 1
  78 3 30
  79 1.4 14
  81 2.4 24
  82 0.19 2
  83 3.2 32
  84 2.9 29
  85 2.9 29
  86 0.11 1
  91 38.8 388
  92 4.8 48
  95 2 20
  96 0.16 2
  97 1.9 19
  98 1.6 16
  99 1.6 16
  103 0.22 2
  104 99.99 999
  105 40.7 407
  106 3.4 34
  109 0.1 1
  130 1 10
  146 13.6 136
  147 2 20
  149 0.13 1
  164 21.4 214
  165 2.5 25
//