MassBank Record: MSBNK-Waters-WA001392
ACCESSION: MSBNK-Waters-WA001392
RECORD_TITLE: Metopimazine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Metopimazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H27N3O3S2
CH$EXACT_MASS: 445.14938
CH$SMILES: NC(=O)C(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(S(C)(=O)=O)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
CH$LINK: CAS
14008-44-7
CH$LINK: INCHIKEY
BQDBKDMTIJBJLA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80161224
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.670 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-002f-0910000000-ea55c6fc226e7ffb89e8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
108 59 59
109 8 8
110 8 8
112 141 141
113 8 8
122 8 8
124 161 161
126 764 764
127 63 63
141 999 999
142 78 78
152 59 59
153 8 8
169 345 345
170 31 31
211 43 43
238 8 8
239 55 55
240 12 12
258 39 39
259 8 8
276 12 12
277 8 8
290 98 98
291 16 16
292 12 12
318 8 8
429 35 35
430 8 8
446 43 43
447 8 8
468 110 110
469 20 20
470 16 16
484 20 20
//