ACCESSION: MSBNK-Athens_Univ-AU212505
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 50 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 50 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 150.1116
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: splash10-0uxr-0690000000-34a1b3c3bad175e88415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0649 C5H10NO3+ 2 132.0655 -4.48
138.0222 C8H7Cl+ 2 138.0231 -6.6
146.0808 C6H12NO3+ 2 146.0812 -2.76
153.069 C12H9+ 2 153.0699 -5.84
164.062 C13H8+ 2 164.0621 -0.57
166.0768 C13H10+ 3 166.0777 -5.71
179.0852 C14H11+ 2 179.0855 -1.55
183.0793 C7H16ClO3+ 4 183.0782 5.96
187.1063 C8H15N2O3+ 2 187.1077 -7.57
193.0747 C7H14ClN2O2+ 4 193.0738 4.47
194.0749 C11H13ClN+ 2 194.0731 9.39
199.0335 C13H8Cl+ 1 199.0309 13.04
201.0459 C13H10Cl+ 4 201.0466 -3.04
203.0433 C13H10[37]Cl+ 1 203.0442 -4.31
206.0956 C15H12N+ 3 206.0964 -3.97
228.0573 C14H11ClN+ 4 228.0575 -0.74
229.0599 C12H9N2O3+ 2 229.0608 -3.83
230.0537 C14H11[37]ClN+ 1 230.0551 -5.74
240.058 C15H11ClN+ 3 240.0575 2.08
241.0602 C13H9N2O3+ 3 241.0608 -2.34
242.0563 C14H10O4+ 4 242.0574 -4.35
242.0732 C15H13ClN+ 4 242.0731 0.21
244.07 C14H12O4+ 2 244.073 -12.47
299.128 C18H19O4+ 4 299.1278 0.72
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
132.0649 1224 50
138.0222 512 21
146.0808 460 18
153.069 332 13
164.062 360 14
166.0768 23000 945
179.0852 904 37
183.0793 732 30
187.1063 1096 45
193.0747 1288 52
194.0749 352 14
199.0335 364 14
201.0459 24292 999
203.0433 6408 263
206.0956 864 35
228.0573 3680 151
229.0599 628 25
230.0537 1108 45
240.058 1196 49
241.0602 476 19
242.0563 416 17
242.0732 1464 60
244.07 524 21
299.128 440 18
//
