ACCESSION: MSBNK-Eawag-EQ01083202
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10832
CH$NAME: Azelastine
CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24ClN3O
CH$EXACT_MASS: 381.1607901
CH$SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
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 D07483
CH$LINK: PUBCHEM CID:2267
CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2180
AC$INSTRUMENT: Exploris 240 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 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.298 min
MS$FOCUSED_ION: BASE_PEAK 382.1677
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681
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 3.15.1.1
PK$SPLASH: splash10-01q9-0609000000-75b22a61e21ca9ee4687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.112 C7H14N+ 1 112.1121 -0.37
  202.0776 C16H10+ 1 202.0777 -0.54
  351.1259 C21H20ClN2O+ 1 351.1259 0.09
  382.1684 C22H25ClN3O+ 1 382.1681 0.76
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  112.112 132287704 735
  202.0776 11135620 61
  351.1259 2578364.8 14
  382.1684 179754080 999
//
