ACCESSION: MSBNK-UFZ-WANA0466155BE0PH
RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 388.15537034
CH$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 83881-52-1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.951 min

MS$FOCUSED_ION: BASE_PEAK 389.1638
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23764876
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 3.11.2

PK$SPLASH: splash10-0uxr-2980000000-e46f89997d42597bddef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -0.95
  73.0777 C2H14Cl+ 1 73.0779 -1.46
  84.0682 C4H8N2+ 1 84.0682 -0.06
  91.0544 C7H7+ 1 91.0542 2.04
  107.0492 C7H7O+ 2 107.0491 0.93
  129.07 C10H9+ 1 129.0699 0.61
  130.0735 C5H10N2O2+ 1 130.0737 -1.55
  146.0684 C5H10N2O3+ 1 146.0686 -1.26
  165.0701 C13H9+ 1 165.0699 1.24
  166.0778 C13H10+ 1 166.0777 0.68
  167.0811 C8H11N2O2+ 1 167.0815 -2.65
  183.0805 C13H11O+ 2 183.0804 0.34
  187.1076 C8H15N2O3+ 1 187.1077 -0.8
  193.0763 C13H9N2+ 1 193.076 1.2
  199.0312 C13H8Cl+ 1 199.0309 1.46
  201.0467 C13H10Cl+ 1 201.0466 0.78
  202.05 C11H8NO3+ 2 202.0499 0.45
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  72.0807 1723990.8 247
  73.0777 17152.7 2
  84.0682 14516 2
  91.0544 26744.9 3
  107.0492 31384 4
  129.07 53875.4 7
  130.0735 25566.4 3
  146.0684 11331.4 1
  165.0701 1483844.6 212
  166.0778 4989232.5 715
  167.0811 132775.5 19
  183.0805 77902.4 11
  187.1076 12052.1 1
  193.0763 488770.8 70
  199.0312 39261 5
  201.0467 6966879.5 999
  202.05 185606.3 26
//