MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006540
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006540
RECORD_TITLE: METHYL HEPTANOATE; 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$NAME: METHYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O2
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY
XNCNNDVCAUWAIT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3059345
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$SPLASH: splash10-00dl-9000000000-c75583daf34e71035579
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
15 6.84 68
27 12.17 122
29 11.2 112
31 1.5 15
39 9.36 94
41 21.78 218
42 5.65 57
43 32.18 322
45 1.64 16
53 1.47 15
55 13.77 138
56 4.22 42
57 4.69 47
59 15.26 153
69 4.11 41
73 1.95 20
74 99.99 999
75 6.44 64
83 1.46 15
84 4 40
85 2.45 25
87 33.58 336
88 3.58 36
101 12.04 120
113 13.85 139
115 2.28 23
//