ACCESSION: MSBNK-Athens_Univ-AU212402
RECORD_TITLE: Cetirizine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 389.1632
MS$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$SPLASH: splash10-0udi-0090000000-4fbbabe7bf3d0ad4cab5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0854 C6H13O3+ 1 133.0859 -3.7
  149.0229 C8H5O3+ 1 149.0233 -3.1
  165.0692 C13H9+ 1 165.0699 -4
  166.0769 C13H10+ 3 166.0777 -5.02
  167.0796 C8H11N2O2+ 1 16.0815 -11.5
  187.1064 C8H15N2O3+ 2 187.1077 -7.13
  193.0757 C13H9N2+ 1 193.076 -1.9
  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
  389.1632 C21H26ClN2O3+ 1 389.1626 1.36
  390.1662 C20[13]CH26ClN2O3+ 1 390.1658 1.03
  391.1603 C21H26[37]ClN2O3+ 1 391.1605 -0.51
  392.1631 C20[13]CH26[37]ClN2O3+ 1 392.1633 -0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  133.0854 1096 1
  149.0229 2416 3
  165.0692 9308 12
  166.0769 17820 23
  167.0796 2044 3
  187.1064 17324 22
  193.0757 1828 2
  201.0462 786720 999
  202.0491 114428 145
  203.0425 220908 281
  204.0464 13380 17
  389.1632 24844 32
  390.1662 5752 7
  391.1603 7144 9
  392.1631 1488 2
//