ACCESSION: MSBNK-UFZ-WANA046625AF82PH
RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01b9-4900000000-5e5fb567e205779a697f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.76
  58.0648 C3H8N+ 1 58.0651 -4.9
  70.065 C4H8N+ 1 70.0651 -1.95
  72.0806 C4H10N+ 1 72.0808 -2.02
  84.0681 C4H8N2+ 1 84.0682 -1.75
  91.0542 C7H7+ 1 91.0542 -0.4
  107.0491 C7H7O+ 2 107.0491 -0.15
  128.0621 C10H8+ 1 128.0621 0.51
  129.0699 C10H9+ 1 129.0699 -0.2
  145.0646 C10H9O+ 2 145.0648 -1.32
  165.0699 C13H9+ 1 165.0699 0.28
  166.0777 C13H10+ 1 166.0777 -0.26
  183.0806 C13H11O+ 2 183.0804 0.6
  193.0761 C13H9N2+ 1 193.076 0.36
  194.0727 C14H10O+ 2 194.0726 0.61
  199.031 C13H8Cl+ 1 199.0309 0.53
  201.0466 C13H10Cl+ 1 201.0466 0.09
  207.0803 C15H11O+ 2 207.0804 -0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.057 217718.8 25
  58.0648 74434.7 8
  70.065 953202.8 112
  72.0806 7667692 901
  84.0681 24297.6 2
  91.0542 239414.7 28
  107.0491 304024 35
  128.0621 180724.8 21
  129.0699 150233.2 17
  145.0646 73500 8
  165.0699 8292549 974
  166.0777 8499299 999
  183.0806 44114.4 5
  193.0761 169347.6 19
  194.0727 114575.9 13
  199.031 170643.2 20
  201.0466 424013.5 49
  207.0803 287164.7 33
//