MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001705
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001705
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIOCTYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DIOCTYL ESTER
CH$NAME: DIOCTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H38O4
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
CH$LINK: COMPTOX
DTXSID1021956
CH$LINK: INCHIKEY
MQIUGAXCHLFZKX-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8346
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: splash10-0005-1944000000-a4c8dbbdb55dc2323227
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
69 5.18 52
71 3.63 36
83 1.43 14
85 2.66 27
113 3.28 33
149 99.99 999
150 8.01 80
261 40.82 408
262 6.49 65
279 4.99 50
391 45.52 455
392 12.37 124
//