ACCESSION: MSBNK-LCSB-LU053505
RECORD_TITLE: Cetirizine dihydrochloride; LC-ESI-QFT; MS2; CE: 75; 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 8516
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8514
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 14486020.75
MS$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$SPLASH: splash10-014i-0900000000-6b7b28d75f4948dd116a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0808 C4H10N+ 1 72.0808 -0.25
83.0604 C4H7N2+ 1 83.0604 -0.09
84.0682 C4H8N2+ 1 84.0682 0.4
91.0543 C7H7+ 1 91.0542 0.6
92.0576 C2H8N2O2+ 1 92.058 -4.66
115.054 C9H7+ 1 115.0542 -1.61
116.0622 C9H8+ 1 116.0621 1.07
117.0654 C4H9N2O2+ 1 117.0659 -3.77
131.0855 C10H11+ 1 131.0855 0.01
132.0887 C5H12N2O2+ 1 132.0893 -4.74
139.0546 C11H7+ 1 139.0542 2.68
164.0618 C13H8+ 2 164.0621 -1.66
165.0701 C13H9+ 2 165.0699 1.41
166.0777 C13H10+ 2 166.0777 -0.05
168.057 C12H8O+ 3 168.057 0.32
183.0806 C13H11O+ 3 183.0804 0.68
193.0761 C13H9N2+ 4 193.076 0.59
199.0311 C13H8Cl+ 2 199.0309 0.86
201.0466 C13H10Cl+ 2 201.0466 0.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
72.0808 7544.9 1
83.0604 8369.8 1
84.0682 26368.4 3
91.0543 41260.7 5
92.0576 26791.5 3
115.054 13201.9 1
116.0622 11111.6 1
117.0654 8171.5 1
131.0855 17709.7 2
132.0887 15290.4 2
139.0546 9774.7 1
164.0618 17183.7 2
165.0701 4939538.5 716
166.0777 6883962 999
168.057 9478 1
183.0806 94083.4 13
193.0761 100840.5 14
199.0311 111304.7 16
201.0466 383578.2 55
//
