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
//