ACCESSION: MSBNK-Eawag-EQ338107
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (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$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.1573
MS$FOCUSED_ION: PRECURSOR_M/Z 405.1576
MS$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: splash10-014i-0900000000-aeb11b41d1e6e27a6521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.06
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 0.07
63.0227 C5H3+ 1 63.0229 -3.59
65.0386 C5H5+ 1 65.0386 -0.25
68.0494 C4H6N+ 1 68.0495 -0.38
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 -0.37
72.0807 C4H10N+ 1 72.0808 -1.47
72.9839 C3H2Cl+ 1 72.984 -0.88
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.59
82.065 C5H8N+ 1 82.0651 -1.65
83.0603 C4H7N2+ 1 83.0604 -0.66
84.0444 C4H6NO+ 1 84.0444 0.24
84.0682 C4H8N2+ 1 84.0682 0
86.06 C4H8NO+ 1 86.06 -0.58
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.37
95.0492 C6H7O+ 2 95.0491 0.2
97.0759 C5H9N2+ 1 97.076 -0.87
98.0838 C5H10N2+ 1 98.0838 -0.1
98.9996 C5H4Cl+ 1 98.9996 -0.24
99.0917 C5H11N2+ 1 99.0917 -0.05
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0699 C8H9+ 1 105.0699 0.13
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 0.17
125.0154 C7H6Cl+ 1 125.0153 0.93
128.0495 C9H6N+ 1 128.0495 -0.12
129.0445 C8H5N2+ 1 129.0447 -1.51
137.0151 C8H6Cl+ 1 137.0153 -0.91
138.0106 C7H5ClN+ 2 138.0105 0.77
139.0056 C6H4ClN2+ 2 139.0058 -0.81
139.0542 C11H7+ 1 139.0542 -0.05
140.062 C11H8+ 1 140.0621 -0.44
146.0599 C9H8NO+ 2 146.06 -0.82
149.0154 C9H6Cl+ 1 149.0153 0.84
150.0108 C8H5ClN+ 1 150.0105 2.18
152.0619 C12H8+ 1 152.0621 -0.67
163.0542 C13H7+ 1 163.0542 -0.22
164.0621 C13H8+ 1 164.0621 0.17
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 -0.13
168.0569 C12H8O+ 2 168.057 -0.63
169.0641 C12H9O+ 1 169.0648 -3.85
178.0777 C14H10+ 1 178.0777 -0.23
192.0807 C14H10N+ 1 192.0808 -0.24
193.0887 C14H11N+ 1 193.0886 0.51
196.0518 C13H8O2+ 2 196.0519 -0.46
199.0309 C13H8Cl+ 1 199.0309 0.03
204.0808 C15H10N+ 1 204.0808 0.31
227.0501 C14H10ClN+ 2 227.0496 2.08
228.0573 C14H11ClN+ 2 228.0575 -0.59
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0386 471261.7 2
56.0495 5766832.5 24
58.0651 1909336.6 8
63.0227 509111.4 2
65.0386 989891.7 4
68.0494 656235.6 2
70.0287 691715.6 2
70.0651 2647704.8 11
72.0807 263042.3 1
72.9839 419593.3 1
75.0229 551046.2 2
77.0385 533141.3 2
78.0464 1175342.2 5
79.0542 428631 1
82.065 262621.2 1
83.0603 1519143.9 6
84.0444 346379.5 1
84.0682 628130.2 2
86.06 519114.8 2
89.0386 1794789.4 7
90.0464 694186.2 3
91.0543 1253252.6 5
95.0492 1504564.5 6
97.0759 301986.9 1
98.0838 336159.7 1
98.9996 1392478.8 6
99.0917 586166.2 2
102.0464 688173.1 2
103.0542 2847628.5 12
104.0494 695096.4 3
105.0447 788860.9 3
105.0699 351141.4 1
115.0542 4583889.5 19
116.0495 3603195 15
117.0573 293332.4 1
125.0154 912907.1 3
128.0495 1241697.2 5
129.0445 582359.7 2
137.0151 241873.3 1
138.0106 743087.8 3
139.0056 235740.9 1
139.0542 4140300.2 17
140.062 260177.4 1
146.0599 251036.5 1
149.0154 964508.1 4
150.0108 275038.2 1
152.0619 1040786.6 4
163.0542 3109573.2 13
164.0621 8214844 35
165.0699 230595952 999
166.0777 21878320 94
168.0569 2954911.5 12
169.0641 297359.3 1
178.0777 2289467 9
192.0807 1176333.2 5
193.0887 3070550.8 13
196.0518 1308609.6 5
199.0309 3181404.8 13
204.0808 459425.3 1
227.0501 302025.1 1
228.0573 278035.2 1
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