ACCESSION: MSBNK-Athens_Univ-AU270406
RECORD_TITLE: Desloratadine; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.8-32.7 eV
AC$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 7.302 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$FOCUSED_ION: BASE_PEAK 311.132
MS$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$SPLASH: splash10-0a4i-0091000000-c8512b5a64f29edf63e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.065 C5H8N+ 1 82.0651 -1.79
  228.057 C14H11ClN+ 1 228.0575 -2.05
  231.1037 C17H13N+ 1 231.1043 -2.54
  232.1103 C17H14N+ 1 232.1121 -7.64
  243.1039 C18H13N+ 1 243.1043 -1.45
  244.1116 C18H14N+ 1 244.1121 -1.88
  246.1275 C18H16N+ 1 246.1277 -0.74
  247.1355 C18H17N+ 1 247.1356 -0.12
  253.0653 C16H12ClN+ 1 253.0653 0.02
  257.1188 C19H15N+ 1 257.1199 -4.18
  258.1279 C19H16N+ 1 258.1277 0.67
  259.1362 C19H17N+ 1 259.1356 2.54
  260.1393 C18[13]CH17N+ 1 260.1395 -0.48
  261.1422 C17[13]C2H17N+ 1 261.1428 -2.43
  266.073 C17H13ClN+ 1 266.0731 -0.51
  267.0809 C17H14ClN+ 1 267.0809 -0.24
  268.0852 C16[13]CH14ClN+ 1 268.0848 1.32
  269.0784 C17H14[37]ClN+ 1 269.0785 -0.51
  278.0731 C18H13ClN+ 1 278.0731 -0.16
  279.0812 C18H14ClN+ 1 279.0809 0.93
  280.0877 C18H15ClN+ 1 280.0888 -3.72
  281.0797 C18H14[37]ClN+ 1 281.0785 4
  281.0942 C18H16ClN+ 1 281.0966 -8.3
  282.105 C18H17ClN+ 1 282.1044 1.97
  283.1079 C17[13]CH17ClN+ 1 283.1083 -1.42
  284.1021 C18H17[37]ClN+ 1 284.102 0.5
  292.0893 C19H15ClN+ 1 292.0888 1.75
  293.0936 C18[13]CH15ClN+ 1 293.0927 3.24
  294.1051 C19H17ClN+ 1 294.1044 2.47
  295.1083 C18[13]CH17ClN+ 1 295.1083 -0.04
  296.1025 C19H17[37]ClN+ 1 296.102 1.82
  309.1155 C19H18ClN2+ 1 309.1153 0.72
  311.132 C19H20ClN2+ 1 311.131 3.37
  312.1351 C18[13]CH20ClN2+ 1 312.1349 0.92
  313.1292 C19H20[37]ClN2+ 1 313.1286 2.13
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  82.065 11084 9
  228.057 6456 5
  231.1037 10632 8
  232.1103 6464 5
  243.1039 20660 17
  244.1116 19580 16
  246.1275 8080 6
  247.1355 21336 17
  253.0653 18248 15
  257.1188 7672 6
  258.1279 205644 172
  259.1362 1192800 999
  260.1393 289596 242
  261.1422 17956 15
  266.073 18912 15
  267.0809 106048 88
  268.0852 21416 17
  269.0784 24348 20
  278.0731 8152 6
  279.0812 116552 97
  280.0877 60340 50
  281.0797 27428 22
  281.0942 30852 25
  282.105 342008 286
  283.1079 59548 49
  284.1021 95736 80
  292.0893 33120 27
  293.0936 11272 9
  294.1051 477992 400
  295.1083 100276 83
  296.1025 142636 119
  309.1155 6228 5
  311.132 310256 259
  312.1351 63008 52
  313.1292 83236 69
//