ACCESSION: MSBNK-LCSB-LU053552
RECORD_TITLE: Cetirizine dihydrochloride; LC-ESI-QFT; MS2; CE: 30; 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 4259
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4258
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.306 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 202.9785
MS$FOCUSED_ION: PRECURSOR_M/Z 387.1481
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6665072.595703
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$SPLASH: splash10-000i-2009000000-0c4c366565bf6c7a391e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9853 CO3- 1 59.9853 -0.63
  72.9931 C2HO3- 1 72.9931 0.22
  75.0088 C2H3O3- 1 75.0088 0.23
  101.0244 C4H5O3- 2 101.0244 0.11
  111.0009 C6H4Cl- 1 111.0007 1.95
  130.0511 C5H8NO3- 2 130.051 0.71
  185.0933 C8H13N2O3- 2 185.0932 0.48
  199.0318 C13H8Cl- 2 199.032 -1.18
  201.0472 C13H10Cl- 2 201.0477 -2.2
  387.1481 C21H24ClN2O3- 1 387.1481 0.11
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.9853 10365.9 3
  72.9931 42155.5 13
  75.0088 789313.3 258
  101.0244 59836.3 19
  111.0009 5654.8 1
  130.0511 6970.9 2
  185.0933 25846.1 8
  199.0318 18003.2 5
  201.0472 20008.2 6
  387.1481 3050416.8 999
//