ACCESSION: MSBNK-Athens_Univ-AU226801
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.735 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$FOCUSED_ION: BASE_PEAK 383.1519
MS$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$SPLASH: splash10-001r-0009000000-764807772069bf63b679
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  337.1096 C20H18ClN2O+ 1 337.1102 -1.72
  383.1537 C22H24ClN2O2+ 1 383.1521 4.26
  385.1496 C22H24[37]ClN2O2+ 1 385.1497 -0.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  337.1096 14796 5
  383.1537 2512472 999
  385.1496 1285576 511
//