MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001713
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001713
RECORD_TITLE: DECANEDIOIC ACID BIS(2-ETHYLHEXYL) ESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: DECANEDIOIC ACID BIS(2-ETHYLHEXYL) ESTER
CH$NAME: DI(2-ETHYLHEXYL) SEBACATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H50O4
CH$EXACT_MASS: 426.37091
CH$SMILES: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
CH$LINK: INCHIKEY
VJHINFRRDQUWOJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7025055
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-004r-2912700000-99b90d945c2c67f00704
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65 0.71 7
66 0.76 8
67 5.56 56
69 4.28 43
70 7.96 80
71 14.53 145
79 1.26 13
83 3.78 38
111 2.24 22
112 8.65 87
113 17.39 174
185 99.99 999
186 8.57 86
203 11.74 117
223 2.3 23
225 2.56 26
297 12.73 127
315 35.32 353
316 5.56 56
427 82.9 829
428 29.95 300
//
system version 2.2.6-SNAPSHOT