ACCESSION: MSBNK-LCSB-LU053504
RECORD_TITLE: Cetirizine dihydrochloride; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 535
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8525
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8524
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.353 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16916158.5625
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 2.99.2

PK$SPLASH: splash10-014i-0920000000-cce06f70a5872d01c521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.39
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0807 C4H10N+ 1 72.0808 -0.88
  83.0603 C4H7N2+ 1 83.0604 -0.55
  84.0682 C4H8N2+ 1 84.0682 0.13
  91.0543 C7H7+ 1 91.0542 0.27
  92.0576 C2H8N2O2+ 1 92.058 -5.08
  111.0917 C6H11N2+ 1 111.0917 -0.09
  131.0856 C10H11+ 1 131.0855 0.36
  132.0888 C5H12N2O2+ 1 132.0893 -3.7
  141.0699 C11H9+ 1 141.0699 -0.02
  158.0811 C7H12NO3+ 2 158.0812 -0.58
  165.0701 C13H9+ 2 165.0699 1.32
  166.0777 C13H10+ 2 166.0777 -0.05
  183.0805 C13H11O+ 3 183.0804 0.35
  193.0762 C13H9N2+ 4 193.076 0.9
  199.0311 C13H8Cl+ 2 199.0309 0.94
  201.0466 C13H10Cl+ 2 201.0466 0.22
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0496 7257.8 1
  58.0651 9808.7 1
  72.0807 10741.6 1
  83.0603 8717.4 1
  84.0682 34639.2 4
  91.0543 20137.9 2
  92.0576 13025.5 1
  111.0917 7991.3 1
  131.0856 33200.1 4
  132.0888 30836.5 4
  141.0699 17363.1 2
  158.0811 7485 1
  165.0701 2574036.5 355
  166.0777 7240125 999
  183.0805 254473.6 35
  193.0762 298719.6 41
  199.0311 75814.5 10
  201.0466 2691566 371
//