ACCESSION: MSBNK-Athens_Univ-AU270405
RECORD_TITLE: Desloratadine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.279 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$FOCUSED_ION: BASE_PEAK 311.1315
MS$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: splash10-0a4l-0090000000-f1000235743432ab553e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0641 C9H8N+ 1 130.0651 -8.24
165.0685 C13H9+ 1 165.0699 -8.51
192.08 C14H10N+ 1 192.0808 -4.15
193.0873 C14H11N+ 1 193.0886 -6.74
204.0799 C15H10N+ 1 204.0808 -4.47
214.0407 C13H9ClN+ 1 214.0418 -4.99
215.0443 C12[13]CH9ClN+ 1 215.0457 -6.36
216.0385 C13H9[37]ClN+ 1 216.0394 -4.33
216.0799 C16H10N+ 1 216.0808 -4.02
217.0877 C16H11N+ 1 217.0886 -4.29
218.0953 C16H12N+ 1 218.0964 -5.05
219.1019 C16H13N+ 1 219.1043 -10.84
228.0568 C14H11ClN+ 1 228.0575 -2.73
228.08 C17H10N+ 1 228.0808 -3.62
229.063 C14H12ClN+ 1 229.0653 -9.87
229.0876 C17H11N+ 1 229.0886 -4.32
230.0956 C17H12N+ 1 230.0964 -3.41
231.1034 C17H13N+ 1 231.1043 -3.75
232.1107 C17H14N+ 1 232.1121 -5.91
233.1154 C16[13]CH14N+ 1 233.116 -2.46
238.0409 C15H9ClN+ 1 238.0418 -3.79
241.0882 C18H11N+ 1 241.0886 -1.78
242.0958 C18H12N+ 1 242.0964 -2.39
243.1038 C18H13N+ 1 243.1043 -1.72
244.1106 C18H14N+ 1 244.1121 -6.19
245.1177 C17[13]CH14N+ 1 245.116 6.82
246.126 C18H16N+ 1 246.1277 -7.09
247.1327 C18H17N+ 1 247.1356 -11.36
251.049 C16H10ClN+ 1 251.0496 -2.37
252.0571 C16H11ClN+ 1 252.0575 -1.46
253.0633 C16H12ClN+ 1 253.0653 -7.85
254.0546 C16H11[37]ClN+ 1 254.0551 -1.63
255.0611 C16H12[37]ClN+ 1 255.0629 -6.85
256.1115 C19H14N+ 1 256.1121 -2.28
257.1185 C19H15N+ 1 257.1199 -5.47
258.1274 C19H16N+ 1 258.1277 -1.19
259.1333 C19H17N+ 1 259.1356 -8.53
260.1376 C18[13]CH17N+ 1 260.1395 -7.08
264.057 C17H11ClN+ 1 264.0575 -1.74
265.0638 C17H12ClN+ 1 265.0653 -5.41
266.0726 C17H13ClN+ 1 266.0731 -1.92
267.0797 C17H14ClN+ 1 267.0809 -4.56
268.0709 C17H13[37]ClN+ 1 268.0707 0.81
269.077 C17H14[37]ClN+ 1 269.0785 -5.57
276.0567 C18H11ClN+ 1 276.0575 -2.61
277.0647 C18H12ClN+ 1 277.0653 -2.14
278.0727 C18H13ClN+ 1 278.0731 -1.47
279.0797 C18H14ClN+ 1 279.0809 -4.36
280.071 C18H13[37]ClN+ 1 280.0707 1.08
280.0868 C18H15ClN+ 1 280.0888 -6.84
281.079 C18H14[37]ClN+ 1 281.0785 1.72
282.0849 C18H15[37]ClN+ 1 282.0864 -5.11
282.1014 C18H17ClN+ 1 282.1044 -10.59
292.0881 C19H15ClN+ 1 292.0888 -2.27
293.0929 C18[13]CH15ClN+ 1 293.0927 0.97
294.0864 C19H15[37]ClN+ 1 294.0864 0.01
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
130.0641 8536 5
165.0685 10584 6
192.08 12608 7
193.0873 25488 15
204.0799 13452 7
214.0407 46752 27
215.0443 8688 5
216.0385 14252 8
216.0799 28848 17
217.0877 78520 46
218.0953 79080 47
219.1019 26840 15
228.0568 28836 17
228.08 23376 13
229.063 11912 7
229.0876 28888 17
230.0956 112248 66
231.1034 164624 97
232.1107 125396 74
233.1154 23180 13
238.0409 23900 14
241.0882 29124 17
242.0958 121136 72
243.1038 763772 453
244.1106 435684 258
245.1177 142068 84
246.126 71548 42
247.1327 24592 14
251.049 36104 21
252.0571 224412 133
253.0633 97476 57
254.0546 53336 31
255.0611 27464 16
256.1115 119356 70
257.1185 86780 51
258.1274 1680756 999
259.1333 689812 410
260.1376 85272 50
264.057 38080 22
265.0638 26812 15
266.0726 287396 170
267.0797 214568 127
268.0709 66420 39
269.077 58464 34
276.0567 9912 5
277.0647 56312 33
278.0727 186960 111
279.0797 159300 94
280.071 41732 24
280.0868 132200 78
281.079 41152 24
282.0849 36856 21
282.1014 26372 15
292.0881 88972 52
293.0929 22232 13
294.0864 24736 14
//
