MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005954
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
//