MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010740
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010740
RECORD_TITLE: CAPTAN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: CAPTAN
CH$NAME: N-(TRICHLOROMETHYLTHIO)CYCLOHEX-4-ENE-1,2-DICARBOXIMIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8Cl3NO2S
CH$EXACT_MASS: 298.93413
CH$SMILES: O=C(C21)N(C(=O)C(CC=CC2)1)SC(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
CH$LINK: INCHIKEY
LDVVMCZRFWMZSG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020243
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-004i-7910000000-f439be3827e18f710559
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
67 1.71 17
70 1.54 15
72 1.46 15
76 1.36 14
77 6.36 64
78 17.75 178
79 99.99 999
80 30.04 300
81 3.37 34
95 1.38 14
105 7.04 70
106 10.2 102
107 26.67 267
108 2.84 28
111 2.67 27
114 4.76 48
116 3.11 31
117 24.29 243
119 21.72 217
121 7.5 75
122 1.86 19
123 1.35 14
130 1.64 16
132 1.17 12
134 5.99 60
136 1.3 13
148 5.1 51
149 49.67 497
150 5.47 55
151 6.13 61
154 1.46 15
156 4.07 41
158 2.6 26
180 1.15 12
182 5.95 60
236 3.26 33
238 2.19 22
263 5.36 54
264 12.2 122
265 4.93 49
266 8.51 85
267 1.81 18
268 1.64 16
299 1.75 18
301 1.86 19
303 0.61 6
//