MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001752
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001752
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIETHYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DIETHYL ESTER
CH$NAME: DIETHYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14O4
CH$EXACT_MASS: 222.08921
CH$SMILES: CCOC(=O)c(c1)c(ccc1)C(=O)OCC
CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CH$LINK: INCHIKEY
FLKPEMZONWLCSK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021780
AC$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$SPLASH: splash10-004i-0930000000-7086cd5850c044d82e6a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
63 0.23 2
65 0.58 6
69 0.33 3
70 0.16 2
71 0.2 2
77 0.19 2
79 0.12 1
81 0.25 3
85 0.2 2
91 0.16 2
93 0.2 2
104 0.56 6
105 1.18 12
107 0.19 2
119 0.23 2
121 0.45 5
122 0.16 2
123 0.23 2
125 1.46 15
132 0.14 1
133 0.91 9
135 0.35 4
140 3.07 31
145 0.43 4
147 0.49 5
148 0.21 2
149 23.51 235
150 3.07 31
151 1.08 11
163 1.12 11
164 0.13 1
175 0.18 2
176 2.27 23
177 99.99 999
178 15.92 159
179 2.3 23
180 0.16 2
187 0.17 2
189 0.28 3
191 0.66 7
194 0.12 1
195 0.24 2
221 0.2 2
222 1.71 17
223 51.65 517
224 7.11 71
225 0.77 8
//