MassBank Record: MSBNK-Waters-WA001393
ACCESSION: MSBNK-Waters-WA001393
RECORD_TITLE: Metopimazine; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0900300000-6e438264360d7ef30315
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
108 16 16
112 24 24
124 63 63
126 999 999
127 71 71
141 466 466
142 39 39
152 71 71
169 458 458
170 43 43
239 31 31
290 63 63
291 8 8
292 8 8
318 8 8
401 12 12
429 188 188
430 43 43
431 20 20
446 239 239
447 51 51
448 31 31
462 12 12
468 133 133
469 31 31
470 20 20
484 27 27
485 8 8
//