MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005309
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005309
RECORD_TITLE: OCTANOIC ACID ETHYL ESTER; EI-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$NAME: OCTANOIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
CH$LINK: INCHIKEY
YYZUSRORWSJGET-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8051542
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000l-9200000000-8db5abfa0094ff1f7642
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
31 1.02 10
39 6.44 64
40 1.95 20
41 33.34 333
42 1.02 10
43 18.77 188
45 10.18 102
53 1.49 15
54 1.12 11
55 14.19 142
56 3.45 35
57 30.07 301
58 1.31 13
59 1.58 16
60 23.53 235
61 18.21 182
67 1.68 17
69 4.38 44
70 13.35 134
71 1.03 10
73 16.25 163
74 2.43 24
82 1.02 10
83 2.8 28
84 3.17 32
87 3.08 31
88 99.99 999
89 7.28 73
97 1.68 17
98 2.24 22
101 29.13 291
102 2.52 25
109 1.12 11
115 5.88 59
125 1.02 10
127 22.22 222
128 1.96 20
129 6.35 64
143 3.17 32
145 1.31 13
172 4.57 46
//