MassBank Record: MSBNK-Waters-WA000961
ACCESSION: MSBNK-Waters-WA000961
RECORD_TITLE: Cetirizine; 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$NAME: Cetirizine
CH$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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0090000000-d89c4ed4796d85a8609b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
165 12 12
166 35 35
167 43 43
187 47 47
201 999 999
202 137 137
203 337 337
204 43 43
389 86 86
390 20 20
391 31 31
//