MassBank Record: SM858253



 Cetirizine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM858253
RECORD_TITLE: Cetirizine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8582

CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H25ClN2O3 CH$EXACT_MASS: 388.15537 CH$SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: CHEBI 3561 CH$LINK: KEGG D07662 CH$LINK: PUBCHEM CID:2678 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2577
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.038 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 387.1481 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0009000000-04befed283d691217ba2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 101.0232 C2H3N3O2- 1 101.0231 1.51 185.0933 C8H13N2O3- 1 185.0932 0.74 220.0328 C18H4- 1 220.0318 4.45 327.0341 C20H8ClN2O- 1 327.0331 3.11 387.1483 C21H24ClN2O3- 1 387.1481 0.46 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 101.0232 26934.8 15 185.0933 14336.3 8 220.0328 2967.5 1 327.0341 3270.9 1 387.1483 1786317 999 //