ACCESSION: MSBNK-Eawag-EQ338109
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-02t9-1900000000-780f0cabb103a6939a70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.82
54.0338 C3H4N+ 1 54.0338 0.08
55.0417 C3H5N+ 1 55.0417 0.53
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.1
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 0.06
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 0.28
68.0495 C4H6N+ 1 68.0495 0.8
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 -0.37
72.9839 C3H2Cl+ 1 72.984 -0.19
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.28
83.0604 C4H7N2+ 1 83.0604 -0.18
84.0444 C4H6NO+ 1 84.0444 -0.36
86.0151 C7H2+ 1 86.0151 -0.48
87.0229 C7H3+ 1 87.0229 0.04
88.0307 C7H4+ 1 88.0308 -0.24
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.26
95.0491 C6H7O+ 1 95.0491 0.09
98.0151 C8H2+ 1 98.0151 0.09
98.9996 C5H4Cl+ 1 98.9996 0.26
100.0308 C8H4+ 1 100.0308 0.08
101.0386 C8H5+ 1 101.0386 -0.07
102.0464 C8H6+ 1 102.0464 0.18
103.0543 C8H7+ 1 103.0542 1.1
105.0448 C6H5N2+ 1 105.0447 0.62
113.0386 C9H5+ 1 113.0386 0.03
114.0464 C9H6+ 1 114.0464 0.25
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.64
117.0573 C8H7N+ 1 117.0573 -0.26
118.0412 C8H6O+ 2 118.0413 -0.82
122.9995 C7H4Cl+ 1 122.9996 -0.52
125.0152 C7H6Cl+ 1 125.0153 -0.11
126.0465 C10H6+ 1 126.0464 0.46
127.0543 C10H7+ 1 127.0542 0.66
128.062 C10H8+ 1 128.0621 -0.09
129.0448 C8H5N2+ 1 129.0447 0.27
132.057 C9H8O+ 2 132.057 -0.05
136.0076 C8H5Cl+ 1 136.0074 1.03
137.0386 C11H5+ 1 137.0386 0.24
138.0464 C11H6+ 1 138.0464 0.06
139.0542 C11H7+ 1 139.0542 0.17
140.0621 C11H8+ 1 140.0621 0.63
149.0153 C9H6Cl+ 1 149.0153 0.11
150.0464 C12H6+ 1 150.0464 -0.01
151.0543 C12H7+ 1 151.0542 0.62
152.0619 C12H8+ 1 152.0621 -0.67
155.0604 C10H7N2+ 1 155.0604 0.36
162.0464 C13H6+ 1 162.0464 -0.13
163.0543 C13H7+ 1 163.0542 0.33
164.0621 C13H8+ 1 164.0621 0.11
165.0699 C13H9+ 1 165.0699 0.14
167.0489 C12H7O+ 2 167.0491 -1.62
168.057 C12H8O+ 2 168.057 -0.04
169.0649 C12H9O+ 2 169.0648 0.35
176.0622 C14H8+ 1 176.0621 1.07
177.07 C14H9+ 1 177.0699 0.41
178.0777 C14H10+ 1 178.0777 0.21
179.0607 C12H7N2+ 1 179.0604 1.93
196.0519 C13H8O2+ 2 196.0519 0.25
199.0313 C13H8Cl+ 1 199.0309 1.99
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0151 632887.2 8
51.0229 478905 6
53.0022 350850.5 4
53.0386 416709.7 5
54.0338 194075.2 2
55.0417 77596.8 1
56.0495 1652690.9 21
58.0651 453018.4 5
62.0151 1855009.8 24
63.0229 8393704 109
64.0307 185694 2
65.0386 4594607.5 59
66.0464 157999.1 2
68.0495 327323.2 4
70.0287 737993.9 9
70.0651 261914.4 3
72.9839 3481769.2 45
74.015 1188601.5 15
75.0229 2365362.8 30
76.0307 588030.4 7
77.0385 643541.9 8
78.0464 398489.1 5
83.0604 609091.8 7
84.0444 180489.8 2
86.0151 1095532.6 14
87.0229 2379684 31
88.0307 773332.4 10
89.0386 11336808 147
90.0464 877274.9 11
91.0542 2251098.5 29
95.0491 1568395.1 20
98.0151 359344.5 4
98.9996 1829376.5 23
100.0308 192378.4 2
101.0386 177765.3 2
102.0464 1004862 13
103.0543 427958.2 5
105.0448 704104.6 9
113.0386 3507290.2 45
114.0464 988378.4 12
115.0542 33045496 430
116.0495 264842.4 3
117.0573 138485.6 1
118.0412 212818.8 2
122.9995 381248.9 4
125.0152 245693.3 3
126.0465 1840788.6 23
127.0543 151879.6 1
128.062 210328.9 2
129.0448 338185.4 4
132.057 523122.9 6
136.0076 291972.7 3
137.0386 876922 11
138.0464 1045356.1 13
139.0542 29129010 379
140.0621 757804.2 9
149.0153 660587.1 8
150.0464 1101874.9 14
151.0543 148117.6 1
152.0619 945222.6 12
155.0604 181420.8 2
162.0464 1213435.4 15
163.0543 37739760 491
164.0621 23870728 311
165.0699 76675048 999
167.0489 138372.5 1
168.057 12364187 161
169.0649 684805.5 8
176.0622 550725.6 7
177.07 84353.8 1
178.0777 239277.8 3
179.0607 177236.4 2
196.0519 5474859.5 71
199.0313 134832.7 1
//
