MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005298
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005298
RECORD_TITLE: METHYL 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$NAME: METHYL ISOVALERATE
CH$NAME: 3-METHYLBUTANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: COC(=O)CC(C)C
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
CH$LINK: INCHIKEY
OQAGVSWESNCJJT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5060300
AC$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: splash10-00dl-9000000000-7f5aff59c48fa693bf95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
15 15.99 160
27 11.24 112
28 2.14 21
29 16.34 163
31 2.9 29
38 1.16 12
39 12.79 128
40 2.08 21
41 27.59 276
42 5.21 52
43 34.68 347
44 1.97 20
45 1.16 12
53 1.16 12
55 3.24 32
56 4.29 43
57 25.76 258
58 1.16 12
59 20.62 206
69 4.98 50
73 2.89 29
74 99.99 999
75 4.06 41
85 30.25 303
86 1.74 17
101 13.67 137
116 2.89 29
//