MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005307
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005307
RECORD_TITLE: HEXANOIC ACID ISOPENTYL 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$NAME: HEXANOIC ACID ISOPENTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY
XVSZRAWFCDHCBP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7062245
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$SPLASH: splash10-00di-9000000000-2b8fdd0269fd8c5f0f7d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
27 9.28 93
28 3.24 32
29 12.44 124
39 5.16 52
41 16.73 167
42 9.81 98
43 50.59 506
44 1.75 18
45 1.57 16
53 1.22 12
55 21.37 214
56 2.01 20
57 1.31 13
60 4.2 42
61 1.22 12
69 4.72 47
70 99.99 999
71 34.91 349
72 1.83 18
73 2.71 27
87 2.1 21
99 33.73 337
100 2.54 25
115 1.31 13
116 1.75 18
117 10.07 101
130 1.57 16
143 1.75 18
184 0.43 4
//