MassBank Record: MSBNK-Waters-WA001843
ACCESSION: MSBNK-Waters-WA001843
RECORD_TITLE: Amodiaquin; LC-ESI-Q; MS; POS; 30 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 30 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a59-0197000000-616fcc9376fd442ff977
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115 8 8
163 24 24
179 90 90
180 31 31
183 12 12
199 43 43
200 20 20
283 999 999
284 270 270
285 376 376
286 82 82
287 20 20
356 878 878
357 180 180
358 302 302
359 67 67
360 8 8
//
system version 2.2.6-SNAPSHOT