MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005306
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005306
RECORD_TITLE: HEXANOIC ACID ISOBUTYL 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$NAME: HEXANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: INCHIKEY
UXUPPWPIGVTVQI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0059322
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$SPLASH: splash10-0a4m-9100000000-83cdb3222e6258087562
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
15 1.25 13
27 15.4 154
28 4.78 48
29 27.99 280
31 1.97 20
39 9.36 94
40 1.77 18
41 34.81 348
42 7.49 75
43 50 500
44 1.56 16
45 1.45 15
53 1.35 14
55 9.26 93
56 93.8 938
57 47.92 479
58 2.08 21
60 19.88 199
61 4.16 42
69 2.91 29
70 2.08 21
71 26.64 266
72 1.56 16
73 9.41 94
74 1.56 16
86 1.45 15
87 5.41 54
89 1.56 16
98 1.04 10
99 99.99 999
100 6.86 69
101 1.04 10
116 10.09 101
117 34.5 345
118 2.39 24
129 2.81 28
142 2.08 21
172 0.62 6
//