MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005779
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005779
RECORD_TITLE: THIOPROPERAZINE; CI-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: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE
PK$SPLASH: splash10-0002-1001900000-0b26a1120865f1ac9f3a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58 1.38 14
64 1.97 20
70 1.29 13
72 1.17 12
74 2.98 30
97 14.47 145
99 1.93 19
101 2.1 21
113 3.48 35
127 1.98 20
141 2.42 24
198 1.08 11
199 1.1 11
200 1.38 14
306 1.42 14
307 4.46 45
320 1.01 10
338 2.73 27
339 4.6 46
340 6.84 68
341 1.82 18
370 1.22 12
371 2.4 24
372 4.88 49
373 1.47 15
385 1.02 10
386 1.93 19
402 1.07 11
445 14.38 144
446 23.37 234
447 99.99 999
448 30.28 303
449 14.6 146
461 1.19 12
475 15.31 153
476 4.52 45
477 2.27 23
487 2.17 22
//
system version 2.2.8-SNAPSHOT