ACCESSION: MSBNK-Eawag-EQ338153
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3381
CH$NAME: Cetirizine N-Oxide
CH$NAME: (R)-Cetirizine N-Oxide
CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H25ClN2O4
CH$EXACT_MASS: 404.15028
CH$SMILES: C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
CH$IUPAC: InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
CH$LINK: CAS
1076199-80-8
CH$LINK: PUBCHEM
CID:45038602
CH$LINK: INCHIKEY
IVDOUUOLLFEMJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21896624
CH$LINK: COMPTOX
DTXSID90891484
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 403.1428
MS$FOCUSED_ION: PRECURSOR_M/Z 403.143
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9200000000-f86ffc3d3da2eafd177f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.15
57.0346 C3H5O- 1 57.0346 0.03
58.006 C2H2O2- 1 58.006 0.04
59.0139 C2H3O2- 1 59.0139 0.29
59.9853 CO3- 1 59.9853 0.29
71.0139 C3H3O2- 1 71.0139 0.66
72.9932 C2HO3- 1 72.9931 1.4
75.0088 C2H3O3- 1 75.0088 0.7
84.0454 C4H6NO- 1 84.0455 -0.92
89.0244 C3H5O3- 1 89.0244 0.14
98.0247 C4H4NO2- 1 98.0248 -0.73
101.0244 C4H5O3- 1 101.0244 0.22
102.0349 C7H4N- 1 102.0349 -0.61
103.0401 C4H7O3- 1 103.0401 0.12
111.0007 C6H4Cl- 1 111.0007 0.08
117.0194 C4H5O4- 1 117.0193 0.84
118.0512 C4H8NO3- 1 118.051 2.23
118.0663 C8H8N- 1 118.0662 0.74
119.035 C4H7O4- 1 119.035 -0.02
184.0852 C8H12N2O3- 1 184.0853 -0.98
192.0821 C14H10N- 1 192.0819 1.03
199.032 C13H8Cl- 1 199.032 -0.06
201.0477 C13H10Cl- 1 201.0477 0.19
228.0588 C14H11ClN- 2 228.0586 1.05
242.0745 C15H13ClN- 2 242.0742 1.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0189 97909.4 5
57.0346 217924.4 11
58.006 339658.7 18
59.0139 795657 42
59.9853 191863.9 10
71.0139 83689.3 4
72.9932 18629176 999
75.0088 8223235.5 440
84.0454 38786 2
89.0244 320464.8 17
98.0247 86295.7 4
101.0244 5230264.5 280
102.0349 52868.8 2
103.0401 2782537 149
111.0007 52038.8 2
117.0194 332166.4 17
118.0512 36320.8 1
118.0663 42533 2
119.035 108064.9 5
184.0852 56180.4 3
192.0821 88314.6 4
199.032 94279.3 5
201.0477 340853.6 18
228.0588 147188.6 7
242.0745 58654.8 3
//
