ACCESSION: MSBNK-Eawag-EQ338106
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-0900000000-8ddc6088f60e626dc258
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 -0.27
63.0228 C5H3+ 1 63.0229 -1.69
65.0385 C5H5+ 1 65.0386 -0.72
68.0494 C4H6N+ 1 68.0495 -0.67
70.0286 C3H4NO+ 1 70.0287 -1.57
70.0651 C4H8N+ 1 70.0651 -0.51
71.0602 C3H7N2+ 1 71.0604 -1.75
72.0807 C4H10N+ 1 72.0808 -0.63
75.0228 C6H3+ 1 75.0229 -1.15
77.0384 C6H5+ 1 77.0386 -2.03
78.0464 C6H6+ 1 78.0464 -0.53
79.0541 C6H7+ 1 79.0542 -1.22
82.0652 C5H8N+ 1 82.0651 0.3
83.0603 C4H7N2+ 1 83.0604 -0.3
84.0443 C4H6NO+ 1 84.0444 -1.55
84.0682 C4H8N2+ 1 84.0682 0
84.0808 C5H10N+ 1 84.0808 0.41
86.06 C4H8NO+ 1 86.06 -0.58
86.0964 C5H12N+ 1 86.0964 -0.76
89.0384 C7H5+ 1 89.0386 -1.76
91.0542 C7H7+ 1 91.0542 -0.29
95.0492 C6H7O+ 2 95.0491 0.3
97.076 C5H9N2+ 1 97.076 0.05
98.06 C5H8NO+ 1 98.06 -0.31
98.0839 C5H10N2+ 1 98.0838 0.21
99.0917 C5H11N2+ 1 99.0917 -0.25
100.0757 C5H10NO+ 1 100.0757 0
102.0463 C8H6+ 1 102.0464 -0.9
103.0389 C4H7O3+ 1 103.039 -0.39
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 0.33
104.062 C8H8+ 1 104.0621 -0.3
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 1 105.0699 -0.35
111.0916 C6H11N2+ 1 111.0917 -0.49
112.0075 C6H5Cl+ 1 112.0074 0.45
115.0541 C9H7+ 1 115.0542 -1.01
116.0495 C8H6N+ 1 116.0495 -0.13
125.0153 C7H6Cl+ 1 125.0153 0.21
128.0494 C9H6N+ 1 128.0495 -0.43
129.0446 C8H5N2+ 1 129.0447 -0.97
130.0651 C9H8N+ 1 130.0651 -0.12
132.0656 C5H10NO3+ 1 132.0655 0.76
134.0603 C5H11ClN2+ 2 134.0605 -1.77
137.0152 C8H6Cl+ 1 137.0153 -0.18
138.0105 C7H5ClN+ 2 138.0105 -0.02
138.0231 C8H7Cl+ 1 138.0231 0.29
139.0306 C8H8Cl+ 1 139.0309 -2.19
139.0539 C11H7+ 1 139.0542 -2.21
146.0599 C9H8NO+ 2 146.06 -0.82
150.0105 C8H5ClN+ 2 150.0105 0.04
152.0619 C12H8+ 1 152.0621 -0.73
153.0698 C12H9+ 1 153.0699 -0.44
162.0109 C9H5ClN+ 1 162.0105 2.45
164.026 C9H7ClN+ 2 164.0262 -0.69
164.0619 C13H8+ 1 164.0621 -0.74
165.0699 C13H9+ 1 165.0699 0.02
166.0776 C13H10+ 1 166.0777 -0.43
168.0566 C12H8O+ 1 168.057 -2.18
178.0777 C14H10+ 1 178.0777 -0.18
179.0854 C14H11+ 1 179.0855 -0.65
180.0212 C9H7ClNO+ 2 180.0211 0.84
180.0933 C14H12+ 1 180.0934 -0.51
183.0804 C13H11O+ 2 183.0804 -0.01
192.0808 C14H10N+ 1 192.0808 0.23
193.0761 C13H9N2+ 1 193.076 0.13
193.0886 C14H11N+ 1 193.0886 0.05
199.0309 C13H8Cl+ 1 199.0309 -0.07
201.0465 C13H10Cl+ 1 201.0466 -0.17
204.0809 C15H10N+ 1 204.0808 0.76
205.0887 C15H11N+ 1 205.0886 0.48
206.0965 C15H12N+ 1 206.0964 0.21
207.1043 C15H13N+ 1 207.1043 0
216.0576 C13H11ClN+ 2 216.0575 0.54
227.0495 C14H10ClN+ 2 227.0496 -0.48
228.0574 C14H11ClN+ 2 228.0575 -0.23
240.0574 C15H11ClN+ 2 240.0575 -0.26
242.0729 C15H13ClN+ 2 242.0731 -0.68
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
56.0495 6961619 45
58.0651 3149280.5 20
63.0228 177706.1 1
65.0385 158216.5 1
68.0494 973302.2 6
70.0286 290741.9 1
70.0651 4268255.5 27
71.0602 177333.6 1
72.0807 516767.2 3
75.0228 160675.8 1
77.0384 284070.8 1
78.0464 1367226.8 8
79.0541 412635.7 2
82.0652 511977.5 3
83.0603 1292804.1 8
84.0443 238333.8 1
84.0682 1850219.6 12
84.0808 432317.6 2
86.06 3221306.8 20
86.0964 406836.5 2
89.0384 243556.3 1
91.0542 1381132 8
95.0492 347861.2 2
97.076 505904.3 3
98.06 379481.6 2
98.0839 815586.2 5
99.0917 3378161.2 21
100.0757 187395.9 1
102.0463 495343.1 3
103.0389 606330.2 3
103.0542 4698469 30
104.0495 619040.7 4
104.062 1610012.2 10
105.0447 255937.6 1
105.0698 1057737.5 6
111.0916 198298.3 1
112.0075 195364.6 1
115.0541 611362.2 3
116.0495 3213045.8 20
125.0153 1049628.1 6
128.0494 2419150.2 15
129.0446 239853.8 1
130.0651 770537.4 5
132.0656 238442.4 1
134.0603 287888.9 1
137.0152 1218571.4 7
138.0105 844902.3 5
138.0231 452904 2
139.0306 382022.9 2
139.0539 584893.8 3
146.0599 845783.1 5
150.0105 200433.5 1
152.0619 805404.5 5
153.0698 292421.1 1
162.0109 405502.8 2
164.026 313285.7 2
164.0619 1475824.6 9
165.0699 153887952 999
166.0776 132909616 862
168.0566 506181.1 3
178.0777 2341274.8 15
179.0854 1844772.4 11
180.0212 162958.9 1
180.0933 229547.4 1
183.0804 1368862 8
192.0808 420856.7 2
193.0761 1932520.1 12
193.0886 5581908 36
199.0309 3548214.5 23
201.0465 8474239 55
204.0809 266436.1 1
205.0887 272738.8 1
206.0965 1218281 7
207.1043 213930.4 1
216.0576 271262.8 1
227.0495 703451.3 4
228.0574 6708887.5 43
240.0574 2456802 15
242.0729 458261.5 2
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