ACCESSION: MSBNK-Athens_Univ-AU212403
RECORD_TITLE: Cetirizine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2124

CH$NAME: Cetirizine
CH$NAME: Levocetirizine
CH$NAME: 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-ium-1-yl]ethoxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅ClN₂O₃
CH$EXACT_MASS: 388.1553703
CH$SMILES: N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1
CH$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)/t21-/m1/s1
CH$LINK: CAS 130018-77-8
CH$LINK: KEGG D07402
CH$LINK: PUBCHEM CID:1549000
CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N
CH$LINK: CHEMSPIDER 1266001
CH$LINK: COMPTOX DTXSID60156294

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 389.1624
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0190000000-8783499dc5c2d31a3f7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0692 C13H9+ 1 165.0699 -4
  166.0769 C13H10+ 3 166.0777 -5.02
  167.0796 C8H11N2O2+ 1 16.0815 -11.5
  183.0799 C13H11O+ 2 183.0804 -2.9
  187.1065 C8H15N2O3+ 2 187.1077 -6.6
  193.0749 C13H9N2+ 2 193.076 -5.7
  201.0462 C13H10Cl+ 3 201.0466 -1.84
  202.0491 C12[13]CH10Cl+ 1 202.0499 -3.96
  203.0425 C13H10[37]Cl+ 1 203.0439 -6.8
  204.0464 C12[13]CH10[37]Cl+ 1 204.0471 -3.43
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  165.0692 45040 55
  166.0769 111884 137
  167.0796 15580 19
  183.0799 4068 5
  187.1065 6444 8
  193.0749 9092 11
  201.0462 813664 999
  202.0491 117020 144
  203.0425 218848 269
  204.0464 14368 18
//