ACCESSION: MSBNK-CASMI_2016-SM858203
RECORD_TITLE: Cetirizine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8582
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$EXACT_MASS: 388.15537
CH$SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
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$LINK: CHEMSPIDER
2577
CH$LINK: COMPTOX
DTXSID4022787
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.069 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 389.1622
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0491000000-ac48bba9129fe5016c4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0653 C3H8N+ 1 58.0651 2.89
70.0652 C4H8N+ 1 70.0651 0.51
72.0808 C4H10N+ 1 72.0808 0.55
84.0682 C4H8N2+ 1 84.0682 0.25
129.0701 C10H9+ 1 129.0699 1.82
130.0732 C5H10N2O2+ 1 130.0737 -4
145.0647 C10H9O+ 2 145.0648 -0.41
165.0698 C13H9+ 1 165.0699 -0.18
166.0777 C13H10+ 1 166.0777 -0.25
183.0805 C13H11O+ 2 183.0804 0.06
187.1077 C8H15N2O3+ 1 187.1077 -0.14
193.0761 C13H9N2+ 1 193.076 0.62
199.031 C13H8Cl+ 1 199.0309 0.49
201.0465 C13H10Cl+ 1 201.0466 -0.38
389.1626 C21H26ClN2O3+ 1 389.1626 -0.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
58.0653 482628.7 1
70.0652 1749261.5 5
72.0808 26216714 75
84.0682 880442.2 2
129.0701 758873.7 2
130.0732 476041 1
145.0647 454243.2 1
165.0698 34551096 99
166.0777 102401592 295
183.0805 6350329.5 18
187.1077 4716472 13
193.0761 4023236 11
199.031 837031 2
201.0465 346288704 999
389.1626 60361964 174
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