ACCESSION: MSBNK-Eawag-EQ338154
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-9100000000-360e19759a356c42978e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.24
57.0346 C3H5O- 1 57.0346 0.38
58.006 C2H2O2- 1 58.006 0.21
59.0139 C2H3O2- 1 59.0139 0.46
59.9853 CO3- 1 59.9853 0.29
68.0507 C4H6N- 1 68.0506 2.16
70.0299 C3H4NO- 1 70.0298 0.61
71.014 C3H3O2- 1 71.0139 1.51
72.9932 C2HO3- 1 72.9931 1.4
75.0088 C2H3O3- 1 75.0088 0.83
84.0457 C4H6NO- 2 84.0455 2.41
89.0243 C3H5O3- 1 89.0244 -0.76
98.0249 C4H4NO2- 2 98.0248 1.1
101.0244 C4H5O3- 1 101.0244 -0.08
102.0353 C7H4N- 1 102.0349 3.5
103.0401 C4H7O3- 1 103.0401 0.12
111.0009 C6H4Cl- 1 111.0007 1.7
117.0195 C4H5O4- 1 117.0193 1.6
118.0665 C8H8N- 1 118.0662 2.09
119.0352 C4H7O4- 1 119.035 1.66
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0189 50125.4 3
57.0346 97473.2 7
58.006 296760.4 23
59.0139 421694.7 33
59.9853 241736 19
68.0507 13832.4 1
70.0299 14760.3 1
71.014 40055.2 3
72.9932 12639320 999
75.0088 5822381.5 460
84.0457 19449 1
89.0243 72450.3 5
98.0249 34586.6 2
101.0244 1476192.2 116
102.0353 19703.9 1
103.0401 849494.3 67
111.0009 33811.7 2
117.0195 17005.5 1
118.0665 32676.7 2
119.0352 13964.5 1
//
