MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004225
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004225
RECORD_TITLE: TETRACHLOROPHTHALIC ACID DIMETHY ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: TETRACHLOROPHTHALIC ACID DIMETHY ESTER
CH$NAME: 3,4,5,6-TETRACHLORO-1,2-BENZENEDICARBOXYLIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H6Cl4O4
CH$EXACT_MASS: 329.90202
CH$SMILES: COC(=O)c(c(Cl)1)c(C(=O)OC)c(Cl)c(Cl)c(Cl)1
CH$IUPAC: InChI=1S/C10H6Cl4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3
CH$LINK: CAS
20098-41-3
CH$LINK: INCHIKEY
CXWWOTMXNBKMBO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50942123
AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-0129000000-a9271b2f4df57a4cec8d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107 4 40
108 1.2 12
109 1.5 15
115 0.12 1
118 1.2 12
135 1.2 12
142 6.4 64
143 0.12 1
144 4 40
167 1.2 12
177 3.7 37
178 0.18 2
179 3.7 37
180 1.8 18
181 1.2 12
205 0.15 2
207 1.8 18
212 2.7 27
213 1.2 12
214 0.4 4
215 1.8 18
216 1.2 12
221 1.2 12
228 0.15 2
230 2.4 24
240 2.4 24
242 2.7 27
243 0.12 1
244 1.2 12
256 4.6 46
258 5.8 58
260 0.27 3
269 3 30
271 4.6 46
273 3 30
299 7.46 75
300 8 80
301 99.99 999
302 9.8 98
303 4.69 47
304 4 40
305 10.1 101
330 13.5 135
331 0.12 1
332 16.6 166
333 1.2 12
334 8 80
336 1.5 15
//