MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006089
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006089
RECORD_TITLE: DIMETHYL PIMELATE; CI-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$NAME: DIMETHYL PIMELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O4
CH$EXACT_MASS: 188.10486
CH$SMILES: COC(=O)CCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY
SHWINQXIGSEZAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8061925
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0a4i-1900000000-6165eda02b5144275b84
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
67 1.85 19
69 6.36 64
74 9.01 90
83 5.36 54
85 1.29 13
87 2.24 22
97 3.52 35
100 1.39 14
111 4.8 48
115 9.34 93
123 1.53 15
124 1.91 19
125 9.11 91
127 1.57 16
128 3.18 32
129 1.24 12
155 2.09 21
156 1.12 11
157 99.99 999
158 9.45 95
159 1.03 10
189 15.13 151
190 1.7 17
//