ACCESSION: MSBNK-Athens_Univ-AU270404
RECORD_TITLE: Desloratadine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.297 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$FOCUSED_ION: BASE_PEAK 311.1313
MS$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$SPLASH: splash10-0a4i-0090000000-b546d0bd66371f4bb947
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  214.0404 C13H9ClN+ 1 214.0418 -6.63
  217.0871 C16H11N+ 1 217.0886 -6.87
  218.0949 C16H12N+ 1 218.0964 -6.89
  219.1021 C16H13N+ 1 219.1043 -9.75
  228.0565 C14H11ClN+ 1 228.0575 -4.32
  229.0638 C14H12ClN+ 1 229.0653 -6.58
  230.0953 C17H12N+ 1 230.0964 -4.97
  231.1031 C17H13N+ 1 231.1043 -5.15
  232.1103 C17H14N+ 1 232.1121 -7.56
  233.1165 C16[13]CH14N+ 1 233.116 2.28
  242.0953 C18H12N+ 1 242.0964 -4.62
  243.1035 C18H13N+ 1 243.1043 -3.11
  244.1107 C18H14N+ 1 244.1121 -5.48
  245.1165 C17[13]CH14N+ 1 245.116 1.96
  246.1263 C18H16N+ 1 246.1277 -5.68
  247.1342 C18H17N+ 1 247.1356 -5.45
  248.1373 C17[13]CH17N+ 1 248.1395 -8.52
  252.0567 C16H11ClN+ 1 252.0575 -3.16
  253.0641 C16H12ClN+ 1 253.0653 -4.68
  254.0654 C15[13]CH12ClN+ 1 254.0692 -14.92
  255.0617 C16H12[37]ClN+ 1 255.0629 -4.77
  256.1111 C19H14N+ 1 256.1121 -3.62
  257.1183 C19H15N+ 1 257.1199 -6.37
  258.1271 C19H16N+ 1 258.1277 -2.45
  259.1346 C19H17N+ 1 259.1356 -3.63
  260.138 C18[13]CH17N+ 1 260.1395 -5.46
  261.1413 C17[13]C2H17N+ 1 261.1428 -5.74
  264.0564 C17H11ClN+ 1 264.0575 -4.16
  265.0629 C17H12ClN+ 1 265.0653 -8.79
  266.0723 C17H13ClN+ 1 266.0731 -2.93
  267.08 C17H14ClN+ 1 267.0809 -3.63
  268.0817 C16[13]CH14ClN+ 1 268.0848 -11.77
  269.0773 C17H14[37]ClN+ 1 269.0785 -4.64
  277.0644 C18H12ClN+ 1 277.0653 -3.17
  278.0723 C18H13ClN+ 1 278.0731 -2.97
  279.0801 C18H14ClN+ 1 279.0809 -2.87
  280.0866 C18H15ClN+ 1 280.0888 -7.53
  281.0784 C18H14[37]ClN+ 1 281.0785 -0.48
  282.0837 C18H15[37]ClN+ 1 282.0864 -9.45
  282.1032 C18H17ClN+ 1 282.1044 -4.29
  283.106 C17[13]CH17ClN+ 1 283.1083 -8.26
  284.1009 C18H17[37]ClN+ 1 284.102 -3.71
  292.0882 C19H15ClN+ 1 292.0888 -1.82
  293.0928 C18[13]CH15ClN+ 1 293.0927 0.35
  294.1033 C19H17ClN+ 1 294.1044 -3.77
  295.1062 C18[13]CH17ClN+ 1 295.1083 -7.09
  296.1011 C19H17[37]ClN+ 1 296.102 -3.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  214.0404 26604 12
  217.0871 15308 7
  218.0949 25556 11
  219.1021 14396 6
  228.0565 21476 9
  229.0638 19584 8
  230.0953 40804 18
  231.1031 99528 45
  232.1103 64448 29
  233.1165 19088 8
  242.0953 21232 9
  243.1035 212232 97
  244.1107 202604 92
  245.1165 58956 26
  246.1263 49904 22
  247.1342 55820 25
  248.1373 10980 5
  252.0567 74596 34
  253.0641 112312 51
  254.0654 22980 10
  255.0617 33468 15
  256.1111 27000 12
  257.1183 42236 19
  258.1271 1317344 602
  259.1346 2183880 999
  260.138 339344 155
  261.1413 17916 8
  264.0564 16444 7
  265.0629 15912 7
  266.0723 148344 67
  267.08 416600 190
  268.0817 65960 30
  269.0773 104424 47
  277.0644 22980 10
  278.0723 109628 50
  279.0801 369956 169
  280.0866 206412 94
  281.0784 91144 41
  282.0837 43700 19
  282.1032 203400 93
  283.106 39552 18
  284.1009 56544 25
  292.0882 123032 56
  293.0928 35796 16
  294.1033 143344 65
  295.1062 31948 14
  296.1011 42756 19
//