MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005300
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005300
RECORD_TITLE: ISOBUTYL ISOVALERATE; 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$NAME: ISOBUTYL ISOVALERATE
CH$NAME: 3-METHYLBUTANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18O2
CH$EXACT_MASS: 158.13068
CH$SMILES: CC(C)COC(=O)CC(C)C
CH$IUPAC: InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
CH$LINK: INCHIKEY
KEBDNKNVCHQIJU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5060431
AC$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: splash10-0a4r-9000000000-1e5622a34261a1d42c75
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
15 1.6 16
27 11.43 114
28 2.99 30
29 24.36 244
31 1.6 16
39 10.18 102
40 1.99 20
41 35.64 356
42 5.44 54
43 12.08 121
45 1.45 15
55 4.44 44
56 64.36 644
57 88.45 885
58 3.89 39
59 2.65 27
60 16.98 170
61 4.09 41
69 1.5 15
73 2.8 28
85 99.99 999
86 5.89 59
87 8.88 89
101 1.35 14
102 4.19 42
103 25.16 252
104 1.5 15
115 4.64 46
116 4.84 48
128 2.09 21
158 0.59 6
//