ACCESSION: MSBNK-UFZ-WANA0466237762PH
RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 9.969 min

MS$FOCUSED_ION: BASE_PEAK 389.1636
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36086532
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$SPLASH: splash10-014i-0900000000-c9ba7bf9f021f8867dd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0571 C3H7N+ 1 57.0573 -3.09
  58.0649 C3H8N+ 1 58.0651 -3.19
  70.065 C4H8N+ 1 70.0651 -2.5
  72.0807 C4H10N+ 1 72.0808 -1.7
  84.0681 C4H8N2+ 1 84.0682 -1.39
  91.0544 C7H7+ 1 91.0542 2.2
  107.0493 C7H7O+ 2 107.0491 1.85
  128.0624 C10H8+ 1 128.0621 2.65
  129.0699 C10H9+ 1 129.0699 0.27
  165.07 C13H9+ 1 165.0699 0.65
  166.0777 C13H10+ 1 166.0777 -0.08
  183.0806 C13H11O+ 2 183.0804 1.01
  193.076 C13H9N2+ 1 193.076 0.12
  199.0309 C13H8Cl+ 1 199.0309 0.15
  201.0466 C13H10Cl+ 1 201.0466 0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0571 35504.8 2
  58.0649 23765.9 1
  70.065 125311 9
  72.0807 1920439 150
  84.0681 34822 2
  91.0544 23048.7 1
  107.0493 44000.5 3
  128.0624 19299.6 1
  129.0699 46062.6 3
  165.07 6591147 516
  166.0777 12759419 999
  183.0806 72702.3 5
  193.076 502619.9 39
  199.0309 201309 15
  201.0466 1867407.1 146
//