ACCESSION: MSBNK-Eawag-EQ01083205
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0bt9-9510000000-d80187b2906649365593
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.58
  58.0651 C3H8N+ 1 58.0651 0.2
  69.0699 C5H9+ 1 69.0699 0.05
  70.0652 C4H8N+ 1 70.0651 0.46
  79.0542 C6H7+ 1 79.0542 -0.07
  81.0699 C6H9+ 1 81.0699 0.17
  84.0808 C5H10N+ 1 84.0808 0.11
  112.1121 C7H14N+ 1 112.1121 -0.03
  125.0153 C7H6Cl+ 1 125.0153 0.05
  159.0552 C9H7N2O+ 2 159.0553 -0.72
  202.0778 C16H10+ 1 202.0777 0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 1560887.2 23
  58.0651 67471152 999
  69.0699 2295470 33
  70.0652 4636074.5 68
  79.0542 7103743.5 105
  81.0699 13294844 196
  84.0808 12475201 184
  112.1121 67025208 992
  125.0153 2574033.2 38
  159.0552 2471938 36
  202.0778 12414649 183
//
