MassBank Record: MSBNK-Waters-WA000836
ACCESSION: MSBNK-Waters-WA000836
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Domperidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24ClN5O2
CH$EXACT_MASS: 425.16185
CH$SMILES: Clc(c5)cc(N1)c(c5)N(C(C2)CCN(CCCN(C(=O)3)c(c4)c(ccc4)N3)C2)C(=O)1
CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
CH$LINK: CAS
57808-66-9
CH$LINK: INCHIKEY
FGXWKSZFVQUSTL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1045116
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0300900000-792c3434babadf9bceb9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
103 8 8
114 8 8
117 20 20
121 8 8
123 12 12
125 20 20
127 24 24
131 16 16
133 12 12
162 8 8
171 8 8
175 486 486
176 55 55
177 20 20
184 180 180
185 16 16
190 8 8
209 8 8
217 8 8
234 8 8
243 12 12
246 8 8
252 8 8
254 8 8
257 8 8
275 8 8
281 8 8
392 16 16
396 12 12
407 12 12
408 380 380
409 82 82
410 16 16
424 8 8
426 999 999
427 168 168
428 368 368
429 43 43
430 24 24
431 12 12
441 12 12
448 20 20
449 67 67
450 12 12
//
system version 2.2.6-SNAPSHOT