MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008905
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008905
RECORD_TITLE: METHYL VALERATE; 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$NAME: METHYL VALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CCCCC(=O)OC
CH$IUPAC: InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
CH$LINK: INCHIKEY
HNBDRPTVWVGKBR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9060784
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$SPLASH: splash10-00fr-9000000000-d6018f997a3de662f274
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
15 20.5 205
26 4.1 41
27 28.6 286
28 1.26 13
29 38.1 381
31 4.7 47
38 1.4 14
39 1.5 15
40 1.9 19
41 35.1 351
42 7.1 71
43 3.83 38
44 3 30
45 2.5 25
50 1 10
51 0.13 1
53 2 20
55 10.6 106
56 4.9 49
57 3.73 37
58 1.6 16
59 16.9 169
73 1.7 17
74 99.99 999
75 3.7 37
85 33.7 337
86 1.9 19
87 2.89 29
88 2.9 29
101 2.1 21
116 1.5 15
//