ACCESSION: MSBNK-Athens_Univ-AU270403
RECORD_TITLE: Desloratadine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.314 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$FOCUSED_ION: BASE_PEAK 311.1318
MS$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$SPLASH: splash10-0a4i-0090000000-405e72848f672532785d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  228.0566 C14H11ClN+ 1 228.0575 -3.85
  229.0638 C14H12ClN+ 1 229.0653 -6.31
  231.1039 C17H13N+ 1 231.1043 -1.64
  232.1101 C17H14N+ 1 232.1121 -8.32
  243.1039 C18H13N+ 1 243.1043 -1.48
  244.1109 C18H14N+ 1 244.1121 -4.94
  245.1169 C18H15N+ 1 245.1199 -12.28
  246.1271 C18H16N+ 1 246.1277 -2.35
  247.1346 C18H17N+ 1 247.1356 -3.92
  253.0647 C16H12ClN+ 1 253.0653 -2.4
  257.1189 C19H15N+ 1 257.1199 -4
  258.1277 C19H16N+ 1 258.1277 -0.02
  259.1357 C19H17N+ 1 259.1356 0.69
  260.1386 C18[13]CH17N+ 1 260.1395 -3.29
  261.1417 C17[13]C2H17N+ 1 261.1428 -4.32
  266.0726 C17H13ClN+ 1 266.0731 -2.02
  267.0806 C17H14ClN+ 1 267.0809 -1.21
  268.0847 C16[13]CH14ClN+ 1 268.0848 -0.36
  269.0782 C17H14[37]ClN+ 1 269.0785 -1.13
  278.0727 C18H13ClN+ 1 278.0731 -1.51
  279.0809 C18H14ClN+ 1 279.0809 -0.23
  280.087 C18H15ClN+ 1 280.0888 -6.35
  281.0789 C18H14[37]ClN+ 1 281.0785 1.19
  281.0941 C18H16ClN+ 1 281.0966 -8.79
  282.1042 C18H17ClN+ 1 282.1044 -0.7
  283.1073 C17[13]CH17ClN+ 1 283.1083 -3.66
  284.1017 C18H17[37]ClN+ 1 284.102 -0.91
  292.0885 C19H15ClN+ 1 292.0888 -1.02
  293.0931 C18[13]CH15ClN+ 1 293.0927 1.42
  294.1044 C19H17ClN+ 1 294.1044 0.15
  295.1077 C18[13]CH17ClN+ 1 295.1083 -1.97
  296.1019 C19H17[37]ClN+ 1 296.102 -0.48
  311.1309 C19H20ClN2+ 1 311.131 -0.17
  313.1283 C19H20[37]ClN2+ 1 313.1286 -0.89
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  228.0566 14504 6
  229.0638 13960 5
  231.1039 23576 9
  232.1101 11948 5
  243.1039 40356 16
  244.1109 35524 14
  245.1169 12328 5
  246.1271 17944 7
  247.1346 39708 16
  253.0647 39548 16
  257.1189 15196 6
  258.1277 362996 152
  259.1357 2379224 999
  260.1386 566144 237
  261.1417 30840 12
  266.0726 43656 18
  267.0806 197440 82
  268.0847 47644 20
  269.0782 52712 22
  278.0727 16868 7
  279.0809 255948 107
  280.087 114340 48
  281.0789 58464 24
  281.0941 69556 29
  282.1042 615692 258
  283.1073 110456 46
  284.1017 163220 68
  292.0885 69664 29
  293.0931 21600 9
  294.1044 853836 358
  295.1077 145468 61
  296.1019 205964 86
  311.1309 47868 20
  313.1283 13568 5
//