ACCESSION: MSBNK-Athens_Univ-AU273402
RECORD_TITLE: Azelastine; LC-ESI-QTOF; MS2; CE: 20 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 2734

CH$NAME: Azelastine
CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₄ClN₃O
CH$EXACT_MASS: 381.1607901
CH$SMILES: CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
CH$LINK: CAS 58581-89-8
CH$LINK: CHEBI 2950
CH$LINK: KEGG C07768
CH$LINK: PUBCHEM CID:2267
CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2180
CH$LINK: COMPTOX DTXSID6022638

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 7.482 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$FOCUSED_ION: BASE_PEAK 382.1678
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681
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$SPLASH: splash10-001i-0009000000-08fa2419c84cfe8a8f1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1115 C7H14N+ 1 112.1121 -4.88
  266.0905 C18H15Cl+ 2 266.0857 18.17
  351.1252 C21H20ClN2O+ 1 351.1259 -1.9
  382.1682 C22H25ClN3O+ 1 382.1681 0.38
  383.171 C21[13]CH25ClN3O+ 1 383.172 -2.53
  384.1657 C22H25[37]ClN3O+ 1 384.1657 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  112.1115 50268 22
  266.0905 42064 18
  351.1252 15496 6
  382.1682 2216084 999
  383.171 506968 228
  384.1657 605016 272
//