MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006094
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006094
RECORD_TITLE: DIMETHYL DODECANEDIOATE; 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$NAME: DIMETHYL DODECANEDIOATE
CH$NAME: DODECANEDIOIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H26O4
CH$EXACT_MASS: 258.18311
CH$SMILES: COC(=O)CCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
CH$LINK: INCHIKEY
IZMOTZDBVPMOFE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0074390
AC$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: splash10-004i-4290000000-6f327e8ea20d276a4bcb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69 11.18 112
70 1.61 16
71 1.01 10
74 11.65 117
79 1.02 10
81 4.05 41
83 4.88 49
84 7.61 76
87 3.23 32
91 2.82 28
96 1.34 13
97 3.86 39
98 13.19 132
101 1.34 13
110 1.11 11
111 3.01 30
112 5.34 53
135 2.72 27
149 1.84 18
153 5.29 53
185 4.38 44
193 6.62 66
194 2.09 21
225 4.31 43
227 99.99 999
228 14.35 144
229 2.06 21
259 16.58 166
260 3.25 33
//
system version 2.2.6-SNAPSHOT