MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005313
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005313
RECORD_TITLE: OCTANOIC ACID PENTYL 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$NAME: OCTANOIC ACID PENTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H26O2
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCC(=O)OCCCCC
CH$IUPAC: InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
CH$LINK: INCHIKEY
GJWGZSBNFSBUPX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5060932
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$SPLASH: splash10-05bg-9300000000-3a1c4bd12668cd0b03e5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
27 11.97 120
28 3.9 39
29 23.13 231
31 1.21 12
39 6.32 63
40 1.48 15
41 31.61 316
42 21.38 214
43 57.23 572
44 1.75 18
45 1.74 17
53 1.74 17
54 1.34 13
55 25.15 252
56 3.63 36
57 38.87 389
58 1.48 15
59 1.48 15
60 16.81 168
61 14.21 142
67 2.28 23
68 1.61 16
69 7.53 75
70 99.99 999
71 16 160
72 1 10
73 13.31 133
74 1.61 16
82 1.48 15
83 3.36 34
84 3.09 31
85 2.01 20
87 4.43 44
89 3.36 34
97 1.74 17
98 2.42 24
101 6.72 67
102 2.82 28
103 1.61 16
109 1.61 16
115 4.98 50
125 1.34 13
127 36.32 363
128 3.36 34
130 7.93 79
131 1.21 12
143 1.88 19
144 6.59 66
145 65.7 657
146 5.92 59
214 2.15 22
//