ACCESSION: MSBNK-Athens_Univ-AU270402
RECORD_TITLE: Desloratadine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2704

CH$NAME: Desloratadine
CH$NAME: 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₉ClN₂
CH$EXACT_MASS: 310.1236763
CH$SMILES: ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
CH$IUPAC: InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
CH$LINK: CAS 100643-71-8
CH$LINK: CHEBI 291342
CH$LINK: KEGG D03693
CH$LINK: PUBCHEM CID:124087
CH$LINK: INCHIKEY JAUOIFJMECXRGI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 110575
CH$LINK: COMPTOX DTXSID1044196

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 7.273 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$FOCUSED_ION: BASE_PEAK 311.1311
MS$FOCUSED_ION: PRECURSOR_M/Z 311.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-08fr-0094000000-173e956acb18e9b1cefa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  258.1273 C19H16N+ 1 258.1277 -1.76
  259.1355 C19H17N+ 1 259.1356 -0.19
  260.1386 C18[13]CH17N+ 1 260.1395 -3.35
  261.1417 C17[13]C2H17N+ 1 261.1428 -4.08
  267.0807 C17H14ClN+ 1 267.0809 -0.76
  268.0869 C17H15ClN+ 1 268.0888 -6.88
  279.0805 C18H14ClN+ 1 279.0809 -1.7
  280.0865 C18H15ClN+ 1 280.0888 -8.13
  281.08 C18H14[37]ClN+ 1 281.0785 5.09
  281.0947 C18H16ClN+ 1 281.0966 -6.61
  282.1041 C18H17ClN+ 1 282.1044 -1.18
  283.1071 C17[13]CH17ClN+ 1 283.1083 -4.36
  284.1015 C18H17[37]ClN+ 1 284.102 -1.81
  294.1043 C19H17ClN+ 1 294.1044 -0.18
  295.1075 C18[13]CH17ClN+ 1 295.1083 -2.76
  296.1017 C19H17[37]ClN+ 1 296.102 -1.15
  309.1149 C19H18ClN2+ 1 309.1153 -1.45
  311.131 C19H20ClN2+ 1 311.131 0.14
  312.1342 C18[13]CH20ClN2+ 1 312.1349 -2.2
  313.1284 C19H20[37]ClN2+ 1 313.1286 -0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  258.1273 152324 63
  259.1355 2382276 999
  260.1386 505860 212
  261.1417 26208 10
  267.0807 24860 10
  268.0869 16120 6
  279.0805 50772 21
  280.0865 23224 9
  281.08 12568 5
  281.0947 24568 10
  282.1041 524740 220
  283.1071 86628 36
  284.1015 135124 56
  294.1043 1110396 465
  295.1075 190424 79
  296.1017 266284 111
  309.1149 12208 5
  311.131 1876520 786
  312.1342 338632 142
  313.1284 485352 203
//