MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007535
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007535
RECORD_TITLE: O,O-DIMETHYL O-(3-METHYL-4-METHYLTHIOPHENYL) PHOSPHOROTHIOATE; 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$NAME: O,O-DIMETHYL O-(3-METHYL-4-METHYLTHIOPHENYL) PHOSPHOROTHIOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H15O3PS2
CH$EXACT_MASS: 278.02002
CH$SMILES: CSc(c1)c(C)cc(c1)OP(=S)(OC)OC
CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
CH$LINK: CAS
55-38-9
CH$LINK: INCHIKEY
PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8020620
AC$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: splash10-00os-4930000000-d917f6fe7c279d0326ef
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
45 24.9 249
47 31.5 315
50 1.7 17
51 0.66 7
52 5.9 59
53 1.7 17
59 2.4 24
62 1.33 13
63 12.6 126
64 4.2 42
65 7.7 77
66 0.52 5
69 5.6 56
70 4.2 42
71 1.7 17
73 0.28 3
76 2.4 24
77 8.4 84
78 12.9 129
79 4.28 43
84 2.4 24
85 3.8 38
89 4.2 42
91 1.47 15
93 37.8 378
94 2.8 28
95 3.8 38
96 0.17 2
105 8 80
106 1.7 17
107 1.7 17
109 9.05 91
110 14.3 143
111 4.5 45
121 15.7 157
122 0.91 9
123 5.2 52
124 2.1 21
125 99.99 999
126 0.38 4
127 5.6 56
134 2.8 28
135 15.7 157
136 0.7 7
137 24.5 245
138 10.1 101
139 5.6 56
142 0.24 2
143 2.8 28
149 1.7 17
150 1.7 17
151 3.36 34
152 3.5 35
153 29.1 291
154 13.3 133
155 0.91 9
167 6.6 66
168 17.8 178
169 76.4 764
170 1.29 13
171 6.3 63
182 1.7 17
183 2.4 24
184 0.56 6
185 2.8 28
200 3.1 31
201 3.5 35
213 0.42 4
215 2.8 28
216 3.8 38
231 7 70
232 0.38 4
233 6.3 63
244 2.1 21
245 29.4 294
246 1.4 14
247 3.5 35
262 4.2 42
263 19.2 192
264 0.21 2
265 1.7 17
277 1.7 17
278 18.9 189
279 4.59 46
280 34 340
281 2.1 21
//
system version 2.2.6-SNAPSHOT