MassBank Record: MSBNK-Waters-WA001841
ACCESSION: MSBNK-Waters-WA001841
RECORD_TITLE: Amodiaquin; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.10.25)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Amodiaquin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H22ClN3O
CH$EXACT_MASS: 355.14514
CH$SMILES: CCN(CC)Cc(c(O)3)cc(cc3)Nc(c2)c(c1)c(nc2)cc(Cl)c1
CH$IUPAC: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
CH$LINK: CAS
86-42-0
CH$LINK: INCHIKEY
OVCDSSHSILBFBN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2022597
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.800 min
AC$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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0090000000-3b8e47c5e9d7c058f3f4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
122 8 8
128 8 8
151 12 12
163 43 43
165 16 16
179 8 8
189 12 12
191 8 8
202 8 8
205 8 8
219 12 12
220 12 12
240 12 12
248 12 12
255 55 55
256 12 12
257 16 16
283 999 999
284 184 184
285 349 349
286 59 59
287 8 8
//
system version 2.2.6-SNAPSHOT