ACCESSION: MSBNK-Eawag-EQ338108
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-1900000000-eb6305703adff2e73b51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.45
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.1
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 -0.25
68.0494 C4H6N+ 1 68.0495 -0.67
70.0287 C3H4NO+ 1 70.0287 -0.57
70.0651 C4H8N+ 1 70.0651 -0.37
72.9839 C3H2Cl+ 1 72.984 -0.33
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 -0.75
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.21
82.0651 C5H8N+ 1 82.0651 -0.07
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0443 C4H6NO+ 1 84.0444 -1.07
84.0683 C4H8N2+ 1 84.0682 0.72
86.015 C7H2+ 1 86.0151 -1.18
87.0228 C7H3+ 1 87.0229 -1.22
88.0308 C7H4+ 1 88.0308 0.1
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 2 95.0491 0.2
98.9996 C5H4Cl+ 1 98.9996 -0.04
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 0.33
105.0447 C6H5N2+ 1 105.0447 0.05
113.0385 C9H5+ 1 113.0386 -0.41
114.0464 C9H6+ 1 114.0464 0.07
115.0542 C9H7+ 1 115.0542 0.2
116.0494 C8H6N+ 1 116.0495 -0.57
117.0571 C8H7N+ 1 117.0573 -1.29
119.0491 C8H7O+ 2 119.0491 -0.09
122.9994 C7H4Cl+ 1 122.9996 -1.42
125.0154 C7H6Cl+ 1 125.0153 1.17
126.0464 C10H6+ 1 126.0464 -0.33
128.0495 C9H6N+ 1 128.0495 -0.04
128.062 C10H8+ 1 128.0621 -0.17
129.0446 C8H5N2+ 1 129.0447 -0.58
132.0571 C9H8O+ 2 132.057 0.79
136.0073 C8H5Cl+ 1 136.0074 -0.73
138.0106 C7H5ClN+ 2 138.0105 0.77
138.0462 C11H6+ 1 138.0464 -1.32
139.0542 C11H7+ 1 139.0542 0.17
140.0619 C11H8+ 1 140.0621 -1.01
149.0154 C9H6Cl+ 1 149.0153 0.64
150.0463 C12H6+ 1 150.0464 -0.61
152.062 C12H8+ 1 152.0621 -0.14
155.0603 C10H7N2+ 1 155.0604 -0.35
162.0232 C10H7Cl+ 1 162.0231 0.62
163.0543 C13H7+ 1 163.0542 0.33
164.0621 C13H8+ 1 164.0621 0.17
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 -0.31
168.0569 C12H8O+ 2 168.057 -0.28
169.0646 C12H9O+ 2 169.0648 -1.01
176.0624 C14H8+ 1 176.0621 2.21
177.0694 C14H9+ 1 177.0699 -2.86
178.0777 C14H10+ 1 178.0777 -0.07
192.0807 C14H10N+ 1 192.0808 -0.45
193.089 C14H11N+ 1 193.0886 2.07
196.0519 C13H8O2+ 2 196.0519 0.1
199.031 C13H8Cl+ 1 199.0309 0.33
204.0807 C15H10N+ 1 204.0808 -0.13
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 328246.9 1
51.0229 290693.6 1
53.0386 450429.9 2
54.0339 225585.1 1
56.0495 2998187.8 16
58.0651 864347.4 4
62.0151 465791.3 2
63.0229 2432492.5 13
65.0386 2484258.2 13
68.0494 463551 2
70.0287 817438.3 4
70.0651 739915.6 4
72.9839 1899459.1 10
74.0151 273653.6 1
75.0229 1305258 7
77.0385 707504.7 3
78.0464 570645.7 3
79.0542 192422.5 1
82.0651 213807 1
83.0603 1080749.8 6
84.0443 279938.1 1
84.0683 285353 1
86.015 200497.9 1
87.0228 510952 2
88.0308 226466.6 1
89.0386 5321662.5 29
90.0464 1230710.4 6
91.0542 1591031.6 8
95.0492 1680501.5 9
98.9996 2311842.2 12
102.0464 825675.9 4
103.0542 822533.1 4
104.0495 261981.2 1
105.0447 908588.3 5
113.0385 980228.9 5
114.0464 531581.9 2
115.0542 17844744 99
116.0494 1179763.6 6
117.0571 317518.3 1
119.0491 200857.1 1
122.9994 338694.2 1
125.0154 517548.1 2
126.0464 764446.4 4
128.0495 248924.2 1
128.062 287352 1
129.0446 444712 2
132.0571 341642.7 1
136.0073 413086 2
138.0106 204537.9 1
138.0462 491404.6 2
139.0542 15118606 84
140.0619 612646.3 3
149.0154 1415939.1 7
150.0463 338646.2 1
152.062 1141283 6
155.0603 292862 1
162.0232 194589.9 1
163.0543 16210286 90
164.0621 19768636 110
165.0699 179133696 999
166.0777 1347256.4 7
168.0569 9314004 51
169.0646 675269.6 3
176.0624 266415.9 1
177.0694 327784.2 1
178.0777 831172.6 4
192.0807 383360.4 2
193.089 400084.1 2
196.0519 3187352.8 17
199.031 909687.3 5
204.0807 187301.9 1
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