MassBank Record: MSBNK-Waters-WA000964
ACCESSION: MSBNK-Waters-WA000964
RECORD_TITLE: Cetirizine; LC-ESI-Q; MS; NEG; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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: splash10-000i-0009000000-239ee2d5bbcbe8b33405
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
155 12 12
157 16 16
160 12 12
167 12 12
179 12 12
193 12 12
198 24 24
204 12 12
210 12 12
216 12 12
218 12 12
222 12 12
237 12 12
256 12 12
262 12 12
282 12 12
283 12 12
304 12 12
310 12 12
318 12 12
325 12 12
333 12 12
345 12 12
366 12 12
367 12 12
377 12 12
385 16 16
387 999 999
388 153 153
389 329 329
390 43 43
400 12 12
401 12 12
//
system version 2.2.6-SNAPSHOT