ACCESSION: MSBNK-UFZ-UF411001
RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4110

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$EXACT_MASS: 388.1554
CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
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$LINK: CHEMSPIDER 2577
CH$LINK: COMPTOX DTXSID4022787

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 389.1625
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
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 2.2.1

PK$SPLASH: splash10-0uxr-0690000000-0d4336539c5ebe9050c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0684 C4H8N2+ 1 84.0682 2.47
  165.07 C13H9+ 1 165.0699 0.55
  166.0778 C13H10+ 1 166.0777 0.52
  183.081 C10H14ClN+ 2 183.0809 0.64
  187.1075 C8H15N2O3+ 1 187.1077 -0.98
  193.0762 C13H9N2+ 1 193.076 1.09
  199.0311 C13H8Cl+ 1 199.0309 0.85
  201.0466 C13H10Cl+ 1 201.0466 0.34
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.0684 4910.8 1
  165.07 355865.7 144
  166.0778 1257364.5 510
  183.081 10429.7 4
  187.1075 5839.9 2
  193.0762 154888.3 62
  199.0311 14706.8 5
  201.0466 2459485.2 999
//