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MassBank Record: MSBNK-Athens_Univ-AU212503

Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU212503
RECORD_TITLE: Cetirizine N-Oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.9 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$FOCUSED_ION: BASE_PEAK 150.1114
MS$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$SPLASH: splash10-0udi-0190000000-d70bedb51d45a4745d97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0639 C5H10NO3+ 2 132.0655 -11.97
  146.0795 C6H12NO3+ 2 146.0812 -11.58
  147.0865 C6H13NO3+ 1 147.089 -16.92
  165.0687 C7H14ClO2+ 3 165.0677 5.94
  166.0767 C13H10+ 3 166.0777 -6.17
  167.0797 C2H16ClN2O4+ 2 167.0793 2.14
  179.084 C8H16ClO2+ 3 179.0833 3.83
  187.1064 C8H15N2O3+ 2 187.1077 -6.88
  201.0459 C13H10Cl+ 4 201.0466 -3.04
  202.049 C13[13]CH5N2+ 1 202.0486 1.87
  203.0433 C13H10[37]Cl+ 1 203.0442 -4.31
  206.0957 C15H12N+ 3 206.0964 -3.37
  207.0992 C12H15O3+ 2 207.1016 -11.24
  216.0559 C16H8O+ 4 216.057 -5
  217.0424 C13H10ClO+ 2 217.0415 4.23
  228.056 C17H8O+ 4 228.057 -4.34
  229.0633 C11H14ClO3+ 4 229.0626 3.17
  230.0597 C16H8NO+ 4 230.06 -1.5
  231.0625 C13H11O4+ 2 231.0652 -11.44
  240.0572 C18H8O+ 4 240.057 0.93
  241.0632 C12H14ClO3+ 4 241.0626 2.68
  242.0714 C12H15ClO3+ 4 242.0704 4.11
  243.0622 C12H14[37]ClO3+ 1 243.0602 8.2
  244.0694 C12H15[37]ClO3+ 1 244.068 5.82
  283.0999 C17H16ClN2+ 4 283.0997 0.83
  284.1068 C20H14NO+ 4 284.107 -0.84
  285.1131 C14H20ClNO3+ 4 285.1126 1.7
  286.1039 C16H16NO4+ 4 286.1074 -12.06
  299.13 C21H17NO+ 4 299.1305 -1.65
  300.1363 C15H23ClNO3+ 4 300.1361 0.82
  312.1401 C19H21ClN2+ 3 312.1388 4.22
  313.1438 C16H24ClNO3+ 3 313.1439 -0.43
  405.1577 C21H26ClN2O4+ 1 405.1576 0.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  132.0639 2060 79
  146.0795 1976 75
  147.0865 520 19
  165.0687 1128 43
  166.0767 2088 80
  167.0797 340 13
  179.084 500 19
  187.1064 3068 117
  201.0459 26036 999
  202.049 4168 159
  203.0433 7272 279
  206.0957 1280 49
  207.0992 328 12
  216.0559 496 19
  217.0424 436 16
  228.056 2372 91
  229.0633 2436 93
  230.0597 612 23
  231.0625 540 20
  240.0572 3116 119
  241.0632 3476 133
  242.0714 5324 204
  243.0622 1220 46
  244.0694 1248 47
  283.0999 492 18
  284.1068 584 22
  285.1131 652 25
  286.1039 352 13
  299.13 2976 114
  300.1363 816 31
  312.1401 316 12
  313.1438 328 12
  405.1577 2000 76
//

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