ACCESSION: MSBNK-Athens_Univ-AU212502
RECORD_TITLE: Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2125
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: 404.1502850
CH$SMILES: OC(=O)COCC[N+]1([O-])CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1117
MS$FOCUSED_ION: PRECURSOR_M/Z 405.1576
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4i-0151900000-c4e20d15acf56db8b5a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0641 C8H9O+ 3 121.0648 -5.43
132.0645 C5H10NO3+ 2 132.0655 -8.01
146.0802 C6H12NO3+ 2 146.0812 -6.8
147.0874 C6H13NO3+ 2 147.089 -10.75
187.1058 C8H15N2O3+ 2 187.1077 -10.2
188.1121 C8H16N2O3+ 1 188.1155 -18.36
201.0459 C13H10Cl+ 4 201.0466 -3.04
202.049 C13[13]CH5N2+ 1 202.0486 1.87
203.0433 C13H10[37]Cl+ 1 203.0442 -4.31
206.0964 C15H12N+ 3 206.0964 -0.31
216.0571 C16H8O+ 4 216.057 0.61
217.0428 C13H10ClO+ 2 217.0415 6.26
229.0638 C17H9O+ 4 229.0648 -4.21
231.0627 C13H11O4+ 2 231.0652 -10.61
240.0586 C15H11ClN+ 3 240.0575 4.6
241.0647 C18H9O+ 4 241.0648 -0.24
242.0719 C18H10O+ 4 242.0726 -3
243.0627 C14H11O4+ 2 243.0652 -10.34
243.0786 C12H16ClO3+ 4 243.0782 1.42
244.0692 C14H12O4+ 3 244.073 -15.75
267.1214 C11H22ClNO4+ 4 267.1232 -6.71
284.1091 C17H17ClN2+ 4 284.1075 5.87
299.1311 C18H20ClN2+ 4 299.131 0.47
300.1315 C19H21ClO+ 4 300.1275 13.04
301.1292 C17H19NO4+ 3 301.1309 -5.56
312.1374 C16H23ClNO3+ 3 312.1361 4.2
313.144 C16H24ClNO3+ 3 313.1439 0.24
387.1468 C21H24ClN2O3+ 1 387.147 -0.47
388.154 C21H25ClN2O3+ 1 388.1548 -2.14
389.1557 C21H26ClN2O3+ 1 389.1626 -17.82
390.1514 C21H25ClNO4+ 1 390.1467 12.23
405.1579 C21H26ClN2O4+ 1 405.1576 0.88
406.1625 C20[13]CH26ClN2O4+ 1 406.1608 4.19
407.1557 C21H26[37]ClN2O4+ 1 407.1555 0.49
408.1605 C20[13]CH26[37]ClN2O4+ 1 408.1582 5.64
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
121.0641 768 34
132.0645 568 25
146.0802 2800 124
147.0874 440 19
187.1058 1644 73
188.1121 328 14
201.0459 6932 308
202.049 972 43
203.0433 2424 108
206.0964 408 18
216.0571 504 22
217.0428 324 14
229.0638 788 35
231.0627 444 19
240.0586 464 20
241.0647 2248 100
242.0719 2620 116
243.0627 564 25
243.0786 384 17
244.0692 656 29
267.1214 448 19
284.1091 612 27
299.1311 2072 92
300.1315 408 18
301.1292 592 26
312.1374 864 38
313.144 432 19
387.1468 516 22
388.154 1196 53
389.1557 516 22
390.1514 404 18
405.1579 22420 999
406.1625 5508 245
407.1557 6156 274
408.1605 1344 60
//
