MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010845
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010845
RECORD_TITLE: ISOPROTHIOLANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: ISOPROTHIOLANE
CH$NAME: DIISOPROPYL 1,3-DITHIOLANE-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: 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: splash10-02tc-0930000000-5238473738390cc4bf87
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
41 2.07 21
43 14.62 146
59 1.06 11
60 1.85 19
61 4.77 48
74 1.19 12
85 2.68 27
89 1.73 17
102 1.43 14
116 8.25 83
117 1.16 12
118 99.99 999
119 6 60
120 9.08 91
129 2.76 28
134 9.68 97
144 4.87 49
145 13.06 131
146 4.77 48
147 2.53 25
159 1.92 19
160 11.65 117
161 1.83 18
162 82.09 821
163 6.16 62
164 7.47 75
173 2 20
176 4.71 47
178 17.49 175
179 1.23 12
180 1.72 17
187 1.24 12
189 44.36 444
190 5.12 51
191 4.41 44
204 43.1 431
205 4.78 48
206 8.88 89
231 27.37 274
232 3.64 36
233 2.84 28
290 44.54 445
291 6.66 67
292 4.65 47
//