ACCESSION: MSBNK-CASMI_2016-SM859701
RECORD_TITLE: Desloratadine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8597

CH$NAME: Desloratadine
CH$NAME: 8-chloro-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₉ClN₂
CH$EXACT_MASS: 310.12368
CH$SMILES: Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.202 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 311.1307
MS$FOCUSED_ION: PRECURSOR_M/Z 311.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0bt9-0094000000-536b5a1d05f7479c2b04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0494 C5H6N+ 1 80.0495 -0.85
  82.0651 C5H8N+ 1 82.0651 -0.5
  93.0572 C6H7N+ 1 93.0573 -0.58
  214.0415 C13H9ClN+ 1 214.0418 -1.2
  218.0966 C16H12N+ 1 218.0964 0.85
  219.1039 C16H13N+ 1 219.1043 -1.56
  228.0573 C14H11ClN+ 1 228.0575 -0.87
  229.0652 C14H12ClN+ 1 229.0653 -0.37
  230.0732 C14H13ClN+ 1 230.0731 0.38
  230.096 C17H12N+ 1 230.0964 -1.97
  231.1042 C17H13N+ 1 231.1043 -0.02
  232.112 C17H14N+ 1 232.1121 -0.19
  233.1197 C17H15N+ 1 233.1199 -0.89
  243.1042 C18H13N+ 1 243.1043 -0.37
  244.1121 C18H14N+ 1 244.1121 0.22
  245.12 C18H15N+ 1 245.1199 0.24
  246.1277 C18H16N+ 1 246.1277 -0.05
  247.1355 C18H17N+ 1 247.1356 -0.33
  252.0572 C16H11ClN+ 1 252.0575 -1.04
  253.0652 C16H12ClN+ 1 253.0653 -0.35
  256.1127 C19H14N+ 1 256.1121 2.49
  257.1199 C19H15N+ 1 257.1199 -0.17
  258.1278 C19H16N+ 1 258.1277 0.15
  259.1355 C19H17N+ 1 259.1356 -0.01
  264.0578 C17H11ClN+ 1 264.0575 1.21
  266.073 C17H13ClN+ 1 266.0731 -0.36
  267.0809 C17H14ClN+ 1 267.0809 -0.28
  268.0886 C17H15ClN+ 1 268.0888 -0.54
  277.0652 C18H12ClN+ 1 277.0653 -0.19
  278.0734 C18H13ClN+ 1 278.0731 1.09
  279.0809 C18H14ClN+ 1 279.0809 0.07
  280.0888 C18H15ClN+ 1 280.0888 0.14
  281.0966 C18H16ClN+ 1 281.0966 0
  282.1044 C18H17ClN+ 1 282.1044 -0.03
  292.0887 C19H15ClN+ 1 292.0888 -0.07
  293.0965 C19H16ClN+ 1 293.0966 -0.31
  294.1043 C19H17ClN+ 1 294.1044 -0.35
  309.1151 C19H18ClN2+ 1 309.1153 -0.64
  311.1309 C19H20ClN2+ 1 311.131 -0.22
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  80.0494 114879.5 2
  82.0651 238195.2 4
  93.0572 149924.7 2
  214.0415 126571.2 2
  218.0966 131809.3 2
  219.1039 57500.6 1
  228.0573 326287.4 6
  229.0652 162110 3
  230.0732 127218.2 2
  230.096 194208 3
  231.1042 657452.8 12
  232.112 254897.2 4
  233.1197 163821.8 3
  243.1042 1051405.8 19
  244.1121 977879.8 18
  245.12 119223.4 2
  246.1277 372794.5 6
  247.1355 660320.9 12
  252.0572 291263 5
  253.0652 1046151.1 19
  256.1127 132733.3 2
  257.1199 291932.6 5
  258.1278 9853781 183
  259.1355 53691604 999
  264.0578 102896.1 1
  266.073 989056.1 18
  267.0809 3993375.2 74
  268.0886 270464.5 5
  277.0652 96098.3 1
  278.0734 575477.4 10
  279.0809 5034042 93
  280.0888 1786974.5 33
  281.0966 808955.9 15
  282.1044 10785380 200
  292.0887 1794470.9 33
  293.0965 257527.5 4
  294.1043 16694219 310
  309.1151 276228.8 5
  311.1309 51561848 959
//