MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010389
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
//