MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007866
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007866
RECORD_TITLE: METHYL 2-ACETOXYHEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: METHYL 2-ACETOXYHEPTANOATE
CH$NAME: 2-ACETOXYHEPTANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O4
CH$EXACT_MASS: 202.12051
CH$SMILES: CCCCCC(OC(C)=O)C(=O)OC
CH$IUPAC: InChI=1S/C10H18O4/c1-4-5-6-7-9(10(12)13-3)14-8(2)11/h9H,4-7H2,1-3H3
CH$LINK: INCHIKEY
WTKFTHZYAPZCAU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20336752
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9000000000-4fc8a181e06d204eacad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
27 5.99 60
29 5.78 58
41 7.84 78
43 99.99 999
55 6.61 66
59 2.48 25
69 1.45 15
71 1.45 15
99 1.04 10
110 1.66 17
113 1.66 17
142 1.25 13
143 9.91 99
171 0.22 2
//
system version 2.2.8-SNAPSHOT