MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001766
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001766
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIBENZYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DIBENZYL ESTER
CH$NAME: DIBENZYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H18O4
CH$EXACT_MASS: 346.12051
CH$SMILES: c(c3)ccc(c3)COC(=O)c(c2)c(ccc2)C(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
CH$LINK: INCHIKEY
UCVPKAZCQPRWAY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80870581
AC$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$SPLASH: splash10-0007-8913000000-3aabc8680e281642ef60
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
67 0.39 4
69 0.67 7
79 1.14 11
91 99.99 999
92 10.92 109
93 0.74 7
105 1.02 10
107 21.76 218
108 1.5 15
131 2.8 28
133 4.58 46
149 30.33 303
150 2.61 26
167 10.52 105
168 0.44 4
169 5.16 52
170 0.48 5
179 0.7 7
181 35.07 351
182 5.39 54
199 0.73 7
239 10.1 101
240 1.5 15
257 1.88 19
271 0.6 6
347 34.08 341
348 11.53 115
349 1.73 17
//
system version 2.2.8-SNAPSHOT