ACCESSION: MSBNK-Eawag-EQ338101
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3381

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: 404.15028
CH$SMILES: C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 405.1573
MS$FOCUSED_ION: PRECURSOR_M/Z 405.1576
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0000900000-5979317069ed2360c168
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0916 C5H11N2+ 1 99.0917 -0.75
  112.0994 C6H12N2+ 1 112.0995 -0.53
  146.0811 C6H12NO3+ 1 146.0812 -0.2
  187.1077 C8H15N2O3+ 1 187.1077 -0.31
  188.1154 C8H16N2O3+ 1 188.1155 -0.98
  201.046 C13H10Cl+ 1 201.0466 -3.01
  229.0655 C14H12ClN+ 2 229.0653 1.1
  241.0654 C15H12ClN+ 2 241.0653 0.34
  312.139 C19H21ClN2+ 1 312.1388 0.58
  387.1473 C21H24ClN2O3+ 1 387.147 0.84
  388.1549 C21H25ClN2O3+ 1 388.1548 0.25
  405.1575 C21H26ClN2O4+ 1 405.1576 -0.25
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  99.0916 516285.9 1
  112.0994 4815657 12
  146.0811 3260427 8
  187.1077 4303579 11
  188.1154 499152.8 1
  201.046 8615822 22
  229.0655 406197.8 1
  241.0654 1016144.9 2
  312.139 1055722 2
  387.1473 1400275.5 3
  388.1549 4035264.2 10
  405.1575 374773728 999
//