MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010434
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010434
RECORD_TITLE: DIISOPROPYL 1,3-DITHIOLAN-2-YLIDENEMALONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
LICENSE: CC BY-NC-SA
CH$NAME: DIISOPROPYL 1,3-DITHIOLAN-2-YLIDENEMALONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18O4S2
CH$EXACT_MASS: 290.06465
CH$SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C(S1)SCC1
CH$IUPAC: InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
CH$LINK: INCHIKEY
UFHLMYOGRXOCSL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8058110
AC$INSTRUMENT: JEOL JMS-DX-303
AC$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$SPLASH: splash10-0j4u-2940000000-f1f31a9094505265794f
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
39 3.63 36
41 16.57 166
42 2.39 24
43 35.06 351
44 1.51 15
45 5.31 53
58 1.62 16
59 4.59 46
60 8.32 83
61 8.64 86
71 1 10
72 2.19 22
74 1.41 14
76 1.91 19
84 2.05 21
85 8.06 81
86 3.57 36
87 1.32 13
88 3.67 37
89 8.39 84
90 1.05 11
93 2.1 21
102 2.3 23
103 1.54 15
105 3.52 35
116 10.62 106
117 1.88 19
118 99.99 999
119 6.21 62
120 9.93 99
128 1.83 18
129 5.04 50
133 3.05 31
134 13.44 134
136 1.53 15
144 8.75 88
145 24.25 243
146 6.09 61
147 3.81 38
159 2.5 25
160 17.96 180
161 5.01 50
162 97.31 973
163 8.9 89
164 9.08 91
172 1.07 11
173 5.31 53
176 5.96 60
178 27.35 274
179 1.72 17
180 2.25 23
187 2.42 24
189 86.3 863
190 8 80
191 8.78 88
192 1.01 10
204 62.37 624
205 8.33 83
206 13.43 134
220 1.57 16
231 49.23 492
232 6.41 64
233 4.56 46
248 1.81 18
271 1.1 11
290 75.75 758
291 11.74 117
292 9.2 92
293 1.63 16
//