MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009736
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009736
RECORD_TITLE: 2-HYDROXYDODECANOIC ACID METHYL ESTER; 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$NAME: 2-HYDROXYDODECANOIC ACID METHYL ESTER
CH$NAME: METHYL 2-HIDROXYDODECANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H26O3
CH$EXACT_MASS: 230.18819
CH$SMILES: CCCCCCCCCCC(O)C(=O)OC
CH$IUPAC: InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12,14H,3-11H2,1-2H3
CH$LINK: INCHIKEY
NHEBEMJQYBPWNA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70337597
AC$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 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS I-BUTANE I-C4H10
PK$SPLASH: splash10-001i-0190000000-fb246cb272c91c05e44a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
82 1 10
83 3.46 35
90 2.86 29
97 3.84 38
111 1.12 11
169 5.04 50
170 1.02 10
171 8.37 84
203 2.74 27
211 2.48 25
229 2.67 27
230 1.86 19
231 99.99 999
232 14.76 148
233 1.66 17
//