MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006522
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006522
RECORD_TITLE: ISOBUTYL ISOPENTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ISOBUTYL ISOPENTANOATE
CH$NAME: ISOBUTYL ISOVALERATE
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 M-80B
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-9000000000-336ea180a0659bc877c5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
27 11.36 114
29 15.37 154
31 1.27 13
39 13.13 131
41 39.73 397
42 8.76 88
43 15.83 158
45 1.52 15
53 1.02 10
55 4.13 41
56 46.08 461
57 80.83 808
58 3.01 30
59 2.26 23
60 14.64 146
61 2.89 29
69 1.64 16
73 2.26 23
85 99.99 999
86 4.97 50
87 9.6 96
101 1.16 12
102 2.74 27
103 22.35 224
104 1.23 12
115 3.27 33
116 3.19 32
128 1.15 12
//