MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000940
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000940
RECORD_TITLE: 1,1,1-TRICHLORO-2,2-BIS(PARA-CHLOROPHNYL)ETHANE; 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$NAME: 1,1,1-TRICHLORO-2,2-BIS(PARA-CHLOROPHNYL)ETHANE
CH$NAME: 4,4'-DDT
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H9Cl5
CH$EXACT_MASS: 351.91469
CH$SMILES: Clc(c2)ccc(c2)C(c(c1)ccc(Cl)c1)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
CH$LINK: CAS
50-29-3
CH$LINK: INCHIKEY
YVGGHNCTFXOJCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4020375
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$SPLASH: splash10-000i-3390000000-676266969a9e4afcfeb3
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50 8.8 88
51 6.9 69
62 3.4 34
63 0.58 6
73 3.8 38
74 8.4 84
75 17.6 176
76 0.29 3
82 8.3 83
85 2.7 27
86 3.2 32
87 0.67 7
88 9.9 99
89 2.2 22
93 2.1 21
98 0.26 3
99 6.6 66
100 3.7 37
101 4.2 42
105 0.63 6
106 4.6 46
110 2.4 24
111 3.4 34
113 0.23 2
123 6 60
124 3.3 33
135 3.2 32
136 0.85 9
137 2.6 26
138 3.5 35
139 2 20
150 0.24 2
151 2.2 22
163 7.7 77
164 7.4 74
165 5.38 54
166 8 80
171 2.2 22
173 2.1 21
174 0.28 3
175 2.9 29
176 13.3 133
177 3 30
199 1.19 12
200 7.3 73
201 5.4 54
202 2.3 23
210 0.2 2
212 11 110
213 2.4 24
214 3.9 39
235 99.99 999
236 12.5 125
237 56.6 566
238 8.9 89
239 0.98 10
246 5.3 53
247 2.3 23
248 4 40
282 0.33 3
284 3.2 32
//
system version 2.2.6-SNAPSHOT