ACCESSION: MSBNK-Eawag-EQ01083207
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-9000000000-b1e454cb429d88ace8bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.65
  55.0542 C4H7+ 1 55.0542 0.16
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0651 C3H8N+ 1 58.0651 -0.26
  68.0494 C4H6N+ 1 68.0495 -1.41
  69.07 C5H9+ 1 69.0699 1.6
  70.0651 C4H8N+ 1 70.0651 0.14
  77.0387 C6H5+ 1 77.0386 1.46
  79.0542 C6H7+ 1 79.0542 -0.27
  81.0698 C6H9+ 1 81.0699 -0.59
  82.065 C5H8N+ 1 82.0651 -1.35
  84.0807 C5H10N+ 1 84.0808 -0.71
  95.0491 C6H7O+ 1 95.0491 -0.65
  103.0542 C8H7+ 1 103.0542 -0.05
  105.0448 C6H5N2+ 1 105.0447 0.88
  112.1119 C7H14N+ 1 112.1121 -1.6
  202.0777 C16H10+ 1 202.0777 0.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0386 4281406.5 60
  55.0542 3677544.8 51
  56.0494 1084439.8 15
  58.0651 70874024 999
  68.0494 821290.6 11
  69.07 1165564.8 16
  70.0651 4438858.5 62
  77.0387 1100202.2 15
  79.0542 7134098 100
  81.0698 3750597 52
  82.065 2657248.5 37
  84.0807 11292399 159
  95.0491 2502544.5 35
  103.0542 3151062.5 44
  105.0448 1639811.4 23
  112.1119 5682197.5 80
  202.0777 10651540 150
//
