MassBank Record: MSBNK-Waters-WA000962
ACCESSION: MSBNK-Waters-WA000962
RECORD_TITLE: Cetirizine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cetirizine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H25ClN2O3
CH$EXACT_MASS: 388.15537
CH$SMILES: OC(=O)COCCN(C3)CCN(C3)C(c(c2)cccc2)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
CH$LINK: CAS
83881-51-0
CH$LINK: INCHIKEY
ZKLPARSLTMPFCP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4022787
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.560 min
AC$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$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udr-0079000000-2b529536b4714edd81a5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
167 47 47
187 90 90
189 20 20
201 999 999
202 125 125
203 333 333
204 43 43
355 12 12
389 995 995
390 227 227
391 368 368
392 78 78
393 12 12
411 12 12
//
system version 2.2.6-SNAPSHOT