ACCESSION: MSBNK-Athens_Univ-AU273406
RECORD_TITLE: Azelastine; LC-ESI-QTOF; MS2; CE: Ramp 23.2-34.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.2-34.9 eV
AC$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 7.469 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$FOCUSED_ION: BASE_PEAK 382.1683
MS$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$SPLASH: splash10-03e9-2907000000-ff1300fc8508025c3046
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0647 C3H8N+ 1 58.0651 -7.45
  69.0692 C5H9+ 1 69.0699 -9.72
  70.0647 C4H8N+ 1 70.0651 -6.28
  79.0539 C6H7+ 1 79.0542 -4.51
  81.0698 C6H9+ 1 81.0699 -1.3
  84.0806 C5H10N+ 1 84.0808 -2.61
  112.1142 C7H14N+ 1 112.1121 19.12
  113.1168 C6[13]CH14N+ 1 113.116 7.66
  159.0541 C9H7N2O+ 3 159.0553 -7.42
  266.0905 C18H15Cl+ 3 266.0857 17.93
  271.0628 C15H12ClN2O+ 1 271.0633 -1.75
  272.0661 C14[13]CH12ClN2O+ 1 272.0672 -3.96
  273.0602 C15H12[37]ClN2O+ 1 273.0609 -2.36
  309.0797 C18H14ClN2O+ 1 309.0789 2.62
  351.1261 C21H20ClN2O+ 1 351.1259 0.72
  352.1291 C20[13]CH20ClN2O+ 1 352.1298 -1.92
  353.1246 C21H20[37]ClN2O+ 1 353.1235 3.19
  382.1685 C22H25ClN3O+ 1 382.1681 1.01
  383.1715 C21[13]CH25ClN3O+ 1 383.172 -1.11
  384.1661 C22H25[37]ClN3O+ 1 384.1657 1.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0647 106428 118
  69.0692 4876 5
  70.0647 10272 11
  79.0539 9596 10
  81.0698 59464 66
  84.0806 60508 67
  112.1142 897236 999
  113.1168 68144 75
  159.0541 5704 6
  266.0905 15460 17
  271.0628 44044 49
  272.0661 7016 7
  273.0602 13468 14
  309.0797 6044 6
  351.1261 22320 24
  352.1291 6020 6
  353.1246 7192 8
  382.1685 446448 497
  383.1715 156036 173
  384.1661 182732 203
//