ACCESSION: MSBNK-Athens_Univ-AU226802
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2268

CH$NAME: Loratadine
CH$NAME: ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₂O₂
CH$EXACT_MASS: 382.1448057
CH$SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1
CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
CH$LINK: CAS 79794-75-5
CH$LINK: CHEBI 6538
CH$LINK: KEGG D00364
CH$LINK: PUBCHEM CID:3957
CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3820
CH$LINK: COMPTOX DTXSID2023224

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.726 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$FOCUSED_ION: BASE_PEAK 383.1521
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1521
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0009000000-d9833634e45560c1d24d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  259.1352 C19H17N+ 2 259.1356 -1.26
  282.1035 C21H14O+ 2 282.1039 -1.39
  294.1041 C22H14O+ 2 294.1039 0.51
  337.1103 C20H18ClN2O+ 1 337.1102 0.33
  338.1134 C19[13]CH18ClN2O+ 1 338.1141 -2.12
  339.1075 C20H18[37]ClN2O+ 1 339.1078 -0.94
  340.1104 C20H19ClNO2+ 1 340.1099 1.57
  383.1532 C22H24ClN2O2+ 1 383.1521 2.86
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  259.1352 15604 6
  282.1035 13504 5
  294.1041 19416 7
  337.1103 696192 276
  338.1134 113424 45
  339.1075 161856 64
  340.1104 18020 7
  383.1532 2513024 999
//