ACCESSION: MSBNK-Eawag-EQ338104
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$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: splash10-0uxr-1890000000-57f9384aac4a4263eaae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.27
68.0494 C4H6N+ 1 68.0495 -0.52
69.0572 C4H7N+ 1 69.0573 -1.31
70.0651 C4H8N+ 1 70.0651 -0.51
71.0603 C3H7N2+ 1 71.0604 -0.91
71.0729 C4H9N+ 1 71.073 -0.57
72.0807 C4H10N+ 1 72.0808 -1.05
78.0464 C6H6+ 1 78.0464 -0.02
82.065 C5H8N+ 1 82.0651 -1.29
83.0603 C4H7N2+ 1 83.0604 -1.02
84.0682 C4H8N2+ 1 84.0682 -0.12
84.0807 C5H10N+ 1 84.0808 -0.31
85.076 C4H9N2+ 1 85.076 -0.88
86.06 C4H8NO+ 1 86.06 -0.58
86.0963 C5H12N+ 1 86.0964 -1.11
91.0542 C7H7+ 1 91.0542 0.04
97.076 C5H9N2+ 1 97.076 0.26
98.0601 C5H8NO+ 2 98.06 0.61
98.0838 C5H10N2+ 1 98.0838 -0.2
99.0916 C5H11N2+ 1 99.0917 -0.35
100.0756 C5H10NO+ 1 100.0757 -0.4
103.0389 C4H7O3+ 1 103.039 -0.59
103.0542 C8H7+ 1 103.0542 -0.55
104.062 C8H8+ 1 104.0621 -0.5
105.0698 C8H9+ 1 105.0699 -0.44
111.0916 C6H11N2+ 1 111.0917 -0.49
112.0993 C6H12N2+ 1 112.0995 -1.87
114.0913 C6H12NO+ 1 114.0913 -0.35
125.0153 C7H6Cl+ 1 125.0153 0.13
128.0495 C9H6N+ 1 128.0495 0.35
129.1022 C6H13N2O+ 1 129.1022 -0.54
130.0651 C9H8N+ 1 130.0651 -0.35
132.0655 C5H10NO3+ 1 132.0655 -0.22
137.0153 C8H6Cl+ 1 137.0153 0.04
138.023 C8H7Cl+ 1 138.0231 -0.36
139.0308 C8H8Cl+ 1 139.0309 -0.89
144.0653 C6H10NO3+ 2 144.0655 -1.32
146.0811 C6H12NO3+ 1 146.0812 -0.48
146.0965 C10H12N+ 1 146.0964 0.44
152.0619 C12H8+ 1 152.0621 -0.73
153.0699 C12H9+ 1 153.0699 -0.04
154.0776 C12H10+ 1 154.0777 -0.79
158.0811 C7H12NO3+ 2 158.0812 -0.76
159.0915 C10H11N2+ 1 159.0917 -0.85
160.0968 C7H14NO3+ 1 160.0968 -0.19
164.0262 C9H7ClN+ 2 164.0262 0.35
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 -0.25
179.0855 C14H11+ 1 179.0855 -0.21
181.065 C13H9O+ 2 181.0648 1.21
182.0727 C13H10O+ 2 182.0726 0.35
183.0804 C13H11O+ 2 183.0804 -0.34
187.1076 C8H15N2O3+ 1 187.1077 -0.63
193.0761 C13H9N2+ 1 193.076 0.18
194.0964 C14H12N+ 1 194.0964 -0.29
199.031 C13H8Cl+ 1 199.0309 0.33
200.0386 C13H9Cl+ 1 200.0387 -0.65
201.0465 C13H10Cl+ 1 201.0466 -0.42
206.0964 C15H12N+ 1 206.0964 -0.08
207.1053 C15H13N+ 1 207.1043 4.92
215.0626 C14H12Cl+ 1 215.0622 1.75
216.0574 C13H11ClN+ 2 216.0575 -0.43
227.0494 C14H10ClN+ 2 227.0496 -1.05
228.0574 C14H11ClN+ 2 228.0575 -0.19
240.0574 C15H11ClN+ 2 240.0575 -0.26
241.0653 C15H12ClN+ 2 241.0653 0.01
242.073 C15H13ClN+ 2 242.0731 -0.22
256.0879 C19H12O+ 2 256.0883 -1.59
268.0885 C20H12O+ 2 268.0883 0.76
271.0993 C19H13NO+ 2 271.0992 0.39
283.0997 C17H16ClN2+ 2 283.0997 0.13
285.1154 C17H18ClN2+ 2 285.1153 0.48
299.1308 C18H20ClN2+ 2 299.131 -0.54
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
56.0495 3350923.2 22
58.0651 4662424 30
68.0494 607214.8 4
69.0572 165829.9 1
70.0651 3392777.8 22
71.0603 726572.9 4
71.0729 258094.2 1
72.0807 600649.4 3
78.0464 334248.5 2
82.065 572700.8 3
83.0603 882840.6 5
84.0682 3930538.8 26
84.0807 1313352.1 8
85.076 361321.4 2
86.06 7272755 48
86.0963 573720.1 3
91.0542 1190811.8 7
97.076 1232320.2 8
98.0601 447547.7 2
98.0838 1046597.8 6
99.0916 10663057 70
100.0756 889779.4 5
103.0389 1086644.9 7
103.0542 1852674.6 12
104.062 3870046.2 25
105.0698 728490.6 4
111.0916 1416324.6 9
112.0993 313737.3 2
114.0913 823482.4 5
125.0153 850605.8 5
128.0495 215698.1 1
129.1022 189180.9 1
130.0651 855762.9 5
132.0655 7422225.5 49
137.0153 1231467.4 8
138.023 2562109 17
139.0308 685815.9 4
144.0653 428561.9 2
146.0811 1768562.4 11
146.0965 167876.5 1
152.0619 222448.1 1
153.0699 963606.1 6
154.0776 420264.4 2
158.0811 607227.9 4
159.0915 197287.2 1
160.0968 829774.1 5
164.0262 441214.3 2
165.0699 37157412 246
166.0777 108506808 720
179.0855 5812090 38
181.065 201719 1
182.0727 224214.2 1
183.0804 4413829.5 29
187.1076 3090710.2 20
193.0761 6566637.5 43
194.0964 196156 1
199.031 1464161.6 9
200.0386 158073.5 1
201.0465 150458368 999
206.0964 5918449 39
207.1053 305267.1 2
215.0626 630712.9 4
216.0574 1718294.5 11
227.0494 438840.2 2
228.0574 23313860 154
240.0574 14437859 95
241.0653 413538.7 2
242.073 9335123 61
256.0879 288746.8 1
268.0885 172638 1
271.0993 573466.4 3
283.0997 679658.4 4
285.1154 951654.8 6
299.1308 1373386.1 9
//
