ACCESSION: MSBNK-LCSB-LU053506
RECORD_TITLE: Cetirizine dihydrochloride; LC-ESI-QFT; MS2; CE: 90; 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 8478
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8477
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 15550048.625
MS$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$SPLASH: splash10-014i-0900000000-1d6c6f6c0aab107201e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.96
83.0603 C4H7N2+ 1 83.0604 -1.1
84.0682 C4H8N2+ 1 84.0682 -0.23
91.0542 C7H7+ 1 91.0542 -0.07
92.0577 C2H8N2O2+ 1 92.058 -3.42
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.51
117.0654 C4H9N2O2+ 1 117.0659 -3.97
139.054 C11H7+ 2 139.0542 -1.49
152.0623 C12H8+ 1 152.0621 1.47
163.0539 C13H7+ 2 163.0542 -2.16
164.0623 C13H8+ 2 164.0621 1.4
165.0699 C13H9+ 2 165.0699 0.31
166.0775 C13H10+ 2 166.0777 -0.96
168.0567 C12H8O+ 3 168.057 -1.5
183.0803 C13H11O+ 3 183.0804 -0.82
193.0763 C13H9N2+ 3 193.076 1.22
199.031 C13H8Cl+ 2 199.0309 0.25
201.0468 C13H10Cl+ 2 201.0466 0.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0385 10921.8 1
83.0603 10003.8 1
84.0682 20452 2
91.0542 37730.9 4
92.0577 15460.5 1
115.0542 45399.8 5
116.062 9562.8 1
117.0654 9620.3 1
139.054 31085 3
152.0623 11380.5 1
163.0539 20496.7 2
164.0623 42516.1 5
165.0699 8264236 999
166.0775 3778674.8 456
168.0567 72793.6 8
183.0803 16634.7 2
193.0763 15585.2 1
199.031 139231.6 16
201.0468 34780.5 4
//
