MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001704
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001704
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID HEXYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID HEXYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H34O4
CH$EXACT_MASS: 362.24571
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OCCCCCC
CH$IUPAC: InChI=1S/C22H34O4/c1-3-5-7-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
CH$LINK: INCHIKEY
LZCTXAGBGKLUBX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9069508
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: splash10-03dj-0967000000-f4e2c044e1e756ee43cb
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
67 1.38 14
71 4.14 41
83 2.33 23
85 3.16 32
113 1.47 15
149 99.99 999
150 8.82 88
189 1.63 16
233 37.1 371
234 5.33 53
251 3.96 40
261 27.05 271
262 3.52 35
279 2.67 27
363 70.28 703
364 16.27 163
365 2.31 23
//