MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010393
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010393
RECORD_TITLE: 5-PHENYLVALERIC 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$NAME: 5-PHENYLVALERIC ACID
CH$NAME: 5-PHENYLPENTANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: OC(=O)CCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
CH$LINK: INCHIKEY
BYHDDXPKOZIZRV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80177229
AC$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: splash10-0006-9500000000-40d787bf66ca5dda522b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
41 3.2 32
42 1.2 12
43 9.6 96
44 0.14 1
45 3.2 32
55 3 30
56 2.8 28
57 0.38 4
58 2.9 29
60 8.5 85
65 2 20
69 0.26 3
70 2.3 23
71 2.7 27
73 4.7 47
74 0.13 1
78 6.1 61
79 2 20
81 1.1 11
82 0.14 1
83 1.6 16
84 1.4 14
85 1.6 16
87 0.8 8
91 99.99 999
92 25.6 256
93 2.1 21
97 0.16 2
98 1 10
99 1 10
104 23.6 236
105 1.28 13
106 1.6 16
116 1 10
117 7.2 72
118 1.21 12
119 5.6 56
121 3.3 33
129 2.5 25
131 0.17 2
132 9 90
133 1.7 17
142 2.9 29
149 0.11 1
150 1.6 16
160 28.5 285
161 4.8 48
166 0.12 1
178 22.7 227
179 3.4 34
//