MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001707
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001707
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H42O4
CH$EXACT_MASS: 418.30831
CH$SMILES: c(c1C(=O)OCCCCCCCCCC)(cccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
CH$LINK: INCHIKEY
LVAGMBHLXLZJKZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1047497
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: splash10-00kb-0940700000-9807bb1bb237f8460b7e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
70 2.13 21
71 4.34 43
81 0.9 9
83 1.66 17
85 3.23 32
113 1.35 14
141 2.84 28
149 99.99 999
150 8.22 82
189 1.41 14
261 25.56 256
262 4.13 41
263 1.33 13
279 3.5 35
289 15.37 154
290 2.62 26
307 2.46 25
417 0.92 9
419 68.8 688
420 18.68 187
421 3.32 33
//