ACCESSION: MSBNK-Eawag-EQ338103
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$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: splash10-0udi-0290000000-e473e48829c157fbefae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
68.0494 C4H6N+ 1 68.0495 -0.67
69.0572 C4H7N+ 1 69.0573 -1.6
70.0651 C4H8N+ 1 70.0651 -0.65
71.0603 C3H7N2+ 1 71.0604 -0.63
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -0.63
73.0885 C4H11N+ 1 73.0886 -0.97
82.0652 C5H8N+ 1 82.0651 0.54
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0682 C4H8N2+ 1 84.0682 -0.12
84.0807 C5H10N+ 1 84.0808 -0.31
85.076 C4H9N2+ 1 85.076 0.3
86.06 C4H8NO+ 1 86.06 -0.47
86.0963 C5H12N+ 1 86.0964 -1
91.0541 C7H7+ 1 91.0542 -1.5
97.076 C5H9N2+ 1 97.076 -0.05
98.0838 C5H10N2+ 1 98.0838 0
99.0917 C5H11N2+ 1 99.0917 -0.15
100.0756 C5H10NO+ 1 100.0757 -0.5
103.039 C4H7O3+ 1 103.039 0.09
103.0542 C8H7+ 1 103.0542 -0.74
104.062 C8H8+ 1 104.0621 -0.5
111.0916 C6H11N2+ 1 111.0917 -0.31
112.0995 C6H12N2+ 1 112.0995 -0.36
114.0914 C6H12NO+ 1 114.0913 0.17
125.0152 C7H6Cl+ 1 125.0153 -0.35
130.0651 C9H8N+ 1 130.0651 0.11
132.0655 C5H10NO3+ 1 132.0655 0
137.0153 C8H6Cl+ 1 137.0153 0.19
138.0231 C8H7Cl+ 1 138.0231 -0.14
146.0811 C6H12NO3+ 1 146.0812 -0.2
153.0699 C12H9+ 1 153.0699 0.28
158.0813 C7H12NO3+ 2 158.0812 0.7
159.0916 C10H11N2+ 1 159.0917 -0.78
160.0969 C7H14NO3+ 1 160.0968 0.56
164.0261 C9H7ClN+ 2 164.0262 -0.39
165.0698 C13H9+ 1 165.0699 -0.34
166.0777 C13H10+ 1 166.0777 0.23
179.0855 C14H11+ 1 179.0855 0.02
183.0804 C13H11O+ 2 183.0804 -0.39
187.1077 C8H15N2O3+ 1 187.1077 0.01
189.0466 C12H10Cl+ 1 189.0466 0.19
193.0762 C13H9N2+ 1 193.076 0.86
199.0308 C13H8Cl+ 1 199.0309 -0.27
201.0465 C13H10Cl+ 1 201.0466 -0.27
206.0964 C15H12N+ 1 206.0964 -0.03
214.0543 C14H11Cl+ 1 214.0544 -0.28
215.0626 C14H12Cl+ 1 215.0622 1.75
216.0574 C13H11ClN+ 2 216.0575 -0.15
217.0411 C13H10ClO+ 1 217.0415 -1.84
228.0575 C14H11ClN+ 2 228.0575 0.07
229.0653 C14H12ClN+ 2 229.0653 0.18
240.0575 C15H11ClN+ 2 240.0575 0.07
241.0652 C15H12ClN+ 2 241.0653 -0.12
242.0731 C15H13ClN+ 2 242.0731 -0.01
256.0883 C19H12O+ 2 256.0883 0.21
268.089 C17H15ClN+ 2 268.0888 0.84
283.0997 C17H16ClN2+ 2 283.0997 0.24
285.1153 C17H18ClN2+ 2 285.1153 0.17
299.131 C18H20ClN2+ 2 299.131 0.06
313.147 C19H22ClN2+ 1 313.1466 1.14
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
56.0495 1336854.2 6
58.0651 4460367 21
68.0494 263846.6 1
69.0572 243730.1 1
70.0651 1340646.1 6
71.0603 456492.4 2
71.0729 276755.3 1
72.0807 380282.9 1
73.0885 260403.8 1
82.0652 210816.5 1
83.0603 446661.1 2
84.0682 2693736.5 13
84.0807 1506559.6 7
85.076 231532.7 1
86.06 2755935 13
86.0963 335329 1
91.0541 294189.2 1
97.076 1949970.8 9
98.0838 275512.9 1
99.0917 13096448 64
100.0756 607116.4 2
103.039 517936.3 2
103.0542 225073.1 1
104.062 2408961.2 11
111.0916 1679596.6 8
112.0995 1783611.6 8
114.0914 1542471.9 7
125.0152 244686.2 1
130.0651 353724 1
132.0655 13188821 64
137.0153 228184.3 1
138.0231 1829245.6 8
146.0811 6818288.5 33
153.0699 983994.9 4
158.0813 588217.8 2
159.0916 560340.2 2
160.0969 1432309.9 7
164.0261 220119.4 1
165.0698 7915044.5 38
166.0777 24497832 120
179.0855 4734710.5 23
183.0804 1648684.8 8
187.1077 9314736 45
189.0466 361259.9 1
193.0762 2248067 11
199.0308 333553.8 1
201.0465 203094128 999
206.0964 8237998.5 40
214.0543 226647.5 1
215.0626 255139 1
216.0574 1954193 9
217.0411 516192.1 2
228.0575 21621838 106
229.0653 2632329 12
240.0575 22684982 111
241.0652 3278892.5 16
242.0731 20466858 100
256.0883 897473.9 4
268.089 215022.8 1
283.0997 1924425.8 9
285.1153 2687231.2 13
299.131 8177422 40
313.147 398010.3 1
//
