MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005765
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005765
RECORD_TITLE: THIOPROPERAZINE; 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$NAME: THIOPROPERAZINE
CH$NAME: N,N-DIMETHYL-10-(3-(4-METHYL-1-PIPERAZINYL)PROPYL)-10H-PHENOTHIAZINE-2-SULFONAMIDE
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: CAS
316-81-4
CH$LINK: INCHIKEY
VZYCZNZBPPHOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1023655
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0229-6924100000-fcb76747a5faaee6b722
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
55 1.1 11
56 12.48 125
57 7.42 74
58 10.75 108
59 2.13 21
63 1.41 14
64 1.5 15
68 1.65 17
69 2.86 29
70 86.62 866
71 32.98 330
72 7.08 71
77 1.08 11
79 2.57 26
80 1.9 19
81 1.61 16
82 3.42 34
83 4.23 42
84 8.63 86
85 12.57 126
86 1.75 18
95 1.41 14
96 4.12 41
97 13.78 138
98 13.36 134
99 10.57 106
100 1.62 16
109 1.04 10
111 10.11 101
112 2.5 25
113 99.99 999
114 22.08 221
115 1.82 18
125 1.84 18
126 3.29 33
127 69.79 698
128 6.73 67
139 4.52 45
140 2.94 29
141 34.21 342
142 3.26 33
152 1.16 12
153 2.31 23
154 0.3 3
166 1.44 14
167 2.73 27
170 1 10
171 2.16 22
172 1.25 13
178 1.8 18
179 4.74 47
180 3.19 32
184 1.12 11
185 1.29 13
191 1 10
196 6.48 65
197 11.57 116
198 25.3 253
199 9.74 97
200 2.41 24
209 1.28 13
210 7.34 73
211 10.18 102
212 26.99 270
213 4.7 47
214 4.43 44
222 2.34 23
223 6.28 63
224 6.76 68
225 3.84 38
226 1.84 18
236 1.97 20
237 2.91 29
238 9.76 98
239 3.54 35
240 1.16 12
266 1.49 15
267 2.19 22
268 2.19 22
287 2.56 26
305 2.63 26
306 21.77 218
307 4.38 44
308 2.49 25
319 10.91 109
320 35.08 351
321 7.39 74
322 3.85 39
332 10.97 110
333 7.44 74
334 2.6 26
337 1.85 19
338 15.95 160
339 4.29 43
340 1.3 13
345 7.59 76
346 6.37 64
347 1.87 19
359 1.67 17
387 1.83 18
389 4.27 43
390 1.39 14
402 2.6 26
403 1.49 15
446 33.81 338
447 10.15 102
448 4.98 50
//