ACCESSION: MSBNK-Athens_Univ-AU212501
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 2125

CH$NAME: Cetirizine N-Oxide
CH$NAME: (R)-Cetirizine N-Oxide
CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅ClN₂O₄
CH$EXACT_MASS: 404.1502850
CH$SMILES: OC(=O)COCC[N+]1([O-])CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
CH$LINK: CAS 1076199-80-8
CH$LINK: PUBCHEM CID:45038602
CH$LINK: INCHIKEY IVDOUUOLLFEMJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21896624
CH$LINK: COMPTOX DTXSID90891484

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.0 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$FOCUSED_ION: BASE_PEAK 150.1119
MS$FOCUSED_ION: PRECURSOR_M/Z 405.1576
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$SPLASH: splash10-0a4i-0000900000-b08a49f25f1ed1f8815a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.0438 C14H5N2+ 4 201.0447 -4.56
  387.1791 C20H25N3O5+ 2 387.1789 0.55
  388.1831 C19[13]CH25N3O5+ 1 388.182 2.83
  405.1579 C21H26ClN2O4+ 1 405.1576 0.82
  406.1609 C20[13]CH26ClN2O4+ 1 406.1608 0.25
  407.1558 C21H26[37]ClN2O4+ 1 407.1555 0.74
  408.1585 C20[13]CH26[37]ClN2O4+ 1 408.1582 0.74
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  201.0438 688 7
  387.1791 2924 30
  388.1831 632 6
  405.1579 96452 999
  406.1609 24052 249
  407.1558 23952 248
  408.1585 3872 40
//