ACCESSION: MSBNK-Athens_Univ-AU212504
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 40 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 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$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 150.1118
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: splash10-0udi-0290000000-6e195dca346606d3adca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0646 C5H10NO3+ 2 132.0655 -6.74
138.022 C9H2N2+ 2 138.0212 5.56
146.0792 C6H12NO3+ 2 146.0812 -13.41
160.0952 C7H14NO3+ 2 160.0968 -10.08
166.0763 C7H15ClO2+ 3 166.0755 4.78
179.0862 C14H11+ 2 179.0855 3.84
183.0805 C13H11O+ 3 183.0804 0.35
187.1064 C8H15N2O3+ 2 187.1077 -7.03
193.0751 C13H9N2+ 4 193.076 -4.82
199.0311 C13H8Cl+ 2 199.0309 1.03
201.046 C13H10Cl+ 4 201.0466 -2.51
203.0429 C13H10[37]Cl+ 1 203.0442 -6.03
206.0961 C15H12N+ 3 206.0964 -1.82
207.098 C12H15O3+ 2 207.1016 -17.23
216.058 C13H11ClN+ 3 216.0575 2.4
228.0579 C14H11ClN+ 3 228.0575 1.85
229.0636 C11H14ClO3+ 4 229.0626 4.58
230.0559 C14H11[37]ClN+ 1 230.0551 3.56
241.0622 C12H14ClO3+ 4 241.0626 -1.57
242.0721 C18H10O+ 4 242.0726 -2.04
243.0765 C13H11N2O3+ 4 243.0764 0.27
244.0711 C14H12O4+ 3 244.073 -7.86
285.1149 C20H15NO+ 4 285.1148 0.18
299.1311 C18H20ClN2+ 4 299.131 0.59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
132.0646 1932 58
138.022 376 11
146.0792 748 22
160.0952 304 9
166.0763 9336 280
179.0862 840 25
183.0805 584 17
187.1064 1820 54
193.0751 748 22
199.0311 376 11
201.046 33196 999
203.0429 8560 257
206.0961 2096 63
207.098 324 9
216.058 432 13
228.0579 4964 149
229.0636 1132 34
230.0559 1016 30
241.0622 528 15
242.0721 2844 85
243.0765 556 16
244.0711 616 18
285.1149 688 20
299.1311 1212 36
//
