MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002771
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002771
RECORD_TITLE: THIOPROPERAZINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: THIOPROPERAZINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N4O2S2
CH$EXACT_MASS: 446.18102
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc3S(=O)(=O)N(C)C)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
CH$LINK: INCHIKEY
VZYCZNZBPPHOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1023655
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-01vo-9411000000-e918c0715fd27f21a62f
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
41 22.9 229
42 59.9 599
43 86 860
44 3.69 37
55 10.9 109
56 27.9 279
57 18.9 189
58 2.79 28
70 99.99 999
71 41.9 419
72 6.9 69
84 1.09 11
85 14.9 149
96 4.9 49
97 13.9 139
98 1.49 15
99 9.9 99
111 16.9 169
113 99 990
114 1.69 17
127 56.9 569
139 4.9 49
141 25.9 259
179 0.69 7
180 4.9 49
196 7.9 79
197 10.9 109
198 1.69 17
199 4.9 49
210 9.9 99
211 14.9 149
212 2.29 23
214 3.9 39
223 4.9 49
224 5.9 59
225 0.39 4
237 1.9 19
238 6.9 69
239 2.9 29
266 0.09 1
267 0.9 9
268 0.9 9
287 1.9 19
305 0.19 2
306 2.9 29
319 6.9 69
320 15.9 159
321 0.29 3
332 5.9 59
333 3.9 39
338 4.9 49
345 0.29 3
346 2.9 29
359 0.9 9
375 4.9 49
388 0.09 1
400 0.9 9
446 21.9 219
//