MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002112
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002112
RECORD_TITLE: ISOVALERIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: ISOVALERIC ACID METHYL ESTER
CH$NAME: 3-METHYL BUTANOIC 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-7M
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: splash10-0596-9000000000-07204361bb9951b4e592
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
15 21.68 217
27 13.84 138
28 3.7 37
29 23.34 233
31 4.02 40
39 11.48 115
40 1.59 16
41 34.12 341
42 10.97 110
43 71.43 714
44 3.83 38
45 2.49 25
55 3.76 38
56 5.36 54
57 27.74 277
59 43.56 436
60 5.68 57
69 5.42 54
73 2.42 24
74 99.99 999
75 3.44 34
85 26.79 268
86 1.28 13
101 9.57 96
//