MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001309
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001309
RECORD_TITLE: ACETIC ACID HEPTYL 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$NAME: ACETIC ACID HEPTYL ESTER
CH$NAME: HEPTYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18O2
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCCOC(C)=O
CH$IUPAC: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
CH$LINK: INCHIKEY
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9047124
AC$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: splash10-052f-9000000000-853410267495be366ea2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
15 3.28 33
27 8.37 84
28 3.6 36
29 12.08 121
31 1.69 17
39 5.72 57
41 26.48 265
42 18.54 185
43 99.99 999
44 3.07 31
54 3.28 33
55 29.77 298
56 46.08 461
57 13.67 137
58 3.39 34
61 21.19 212
68 4.56 46
69 19.28 193
70 35.49 355
71 2.86 29
73 6.78 68
83 3.6 36
97 1.48 15
98 9.11 91
101 1.17 12
116 1 10
//