ACCESSION: MSBNK-Eawag-EQ338152
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-0uk9-9600100000-ed3fb167faa2e3697872
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.15
57.0346 C3H5O- 1 57.0346 -0.32
58.006 C2H2O2- 1 58.006 -0.14
59.0139 C2H3O2- 1 59.0139 0.46
59.9853 CO3- 1 59.9853 0.79
60.9932 CHO3- 1 60.9931 0.86
71.0139 C3H3O2- 1 71.0139 1.23
72.9932 C2HO3- 1 72.9931 1.54
75.0088 C2H3O3- 1 75.0088 0.7
89.0244 C3H5O3- 1 89.0244 0.25
98.0247 C4H4NO2- 2 98.0248 -0.02
98.0611 C5H8NO- 1 98.0611 -0.38
101.0244 C4H5O3- 1 101.0244 0.22
103.0401 C4H7O3- 1 103.0401 0.41
111.0007 C6H4Cl- 1 111.0007 -0.28
117.0194 C4H5O4- 1 117.0193 0.75
118.051 C4H8NO3- 1 118.051 0.54
118.0663 C8H8N- 1 118.0662 0.99
119.035 C4H7O4- 1 119.035 -0.02
184.0853 C8H12N2O3- 1 184.0853 -0.17
192.0818 C14H10N- 1 192.0819 -0.17
199.0323 C13H8Cl- 1 199.032 1.6
201.0477 C13H10Cl- 1 201.0477 0.34
206.0976 C15H12N- 1 206.0975 0.33
208.1134 C15H14N- 1 208.1132 0.95
228.0587 C14H11ClN- 2 228.0586 0.48
242.0744 C15H13ClN- 2 242.0742 0.62
327.1269 C19H20ClN2O- 1 327.127 -0.32
373.1325 C20H22ClN2O3- 1 373.1324 0.15
385.1321 C21H22ClN2O3- 1 385.1324 -0.94
403.1432 C21H24ClN2O4- 1 403.143 0.47
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0189 192539 9
57.0346 167462.4 7
58.006 286495.1 13
59.0139 1032731.1 49
59.9853 140681.7 6
60.9932 72174.5 3
71.0139 186404 8
72.9932 20953726 999
75.0088 9619460 458
89.0244 787590.7 37
98.0247 162808.5 7
98.0611 39314.1 1
101.0244 12355442 589
103.0401 7544429.5 359
111.0007 22126.1 1
117.0194 3034122.5 144
118.051 69640.1 3
118.0663 75413.4 3
119.035 823080.4 39
184.0853 387819.4 18
192.0818 23607.1 1
199.0323 133227.8 6
201.0477 805724.4 38
206.0976 39748.8 1
208.1134 42296.8 2
228.0587 407787 19
242.0744 254290.4 12
285.1166 284572.3438 13
327.1269 126515.6 6
373.1325 294447.8 14
385.1321 187728.5 8
403.1432 5400112 257
//
