MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001751
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001751
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIETHYL ESTER; EI-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$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-002b-1900000000-503cf95871c5904aff71
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
4 2.9 29
28 0.36 4
29 6.07 61
45 1.5 15
65 5.31 53
76 1.69 17
77 3.03 30
78 0.38 4
91 0.69 7
93 6.73 67
94 0.49 5
98 0.4 4
103 0.2 2
104 6 60
105 13.6 136
106 2.56 26
107 0.38 4
121 7.58 76
122 4.78 48
123 0.33 3
126 2.77 28
131 0.34 3
132 2.92 29
133 0.86 9
135 0.84 8
140 1.03 10
141 0.17 2
147 0.19 2
148 1.84 18
149 99.99 999
150 20.04 200
151 1.85 19
152 0.1 1
164 0.57 6
166 0.15 2
175 0.2 2
176 14.5 145
177 46.36 464
178 9.64 96
179 1.01 10
194 1.12 11
195 0.57 6
221 0.53 5
222 4.58 46
223 0.66 7
//
system version 2.2.8-SNAPSHOT