MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006541
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006541
RECORD_TITLE: ETHYL 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$NAME: ETHYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18O2
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY
TVQGDYNRXLTQAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1040112
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$SPLASH: splash10-01rf-9100000000-a353a37f3708e92c2326
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
15 1.67 17
26 2.37 24
27 33.18 332
29 54.94 549
30 1.36 14
31 1.85 19
39 14.33 143
41 40.27 403
42 12.48 125
43 61.49 615
44 1.82 18
45 15.88 159
53 2.29 23
54 1.2 12
55 21.57 216
56 7.43 74
57 9.19 92
59 1.49 15
60 36.98 370
61 23.84 238
67 1.12 11
68 1.78 18
69 8.44 84
70 18.28 183
71 1.47 15
73 24.12 241
74 3.84 38
83 4.14 41
84 5.84 58
85 9.89 99
87 6.51 65
88 99.99 999
89 6.34 63
95 1.13 11
101 27.46 275
102 2.13 21
111 1.07 11
113 31.98 320
114 1.84 18
115 12.15 122
129 1.88 19
131 1.88 19
158 1.04 10
//