ACCESSION: MSBNK-Eawag-EQ01083208
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-0a4i-9010000000-3211d1359afd5a5951ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.58
  53.0386 C4H5+ 1 53.0386 0.01
  55.0543 C4H7+ 1 55.0542 1
  58.0651 C3H8N+ 1 58.0651 0
  66.0465 C5H6+ 1 66.0464 0.84
  68.0496 C4H6N+ 1 68.0495 1.29
  70.0651 C4H8N+ 1 70.0651 -0.63
  77.0385 C6H5+ 1 77.0386 -1.11
  79.0542 C6H7+ 1 79.0542 -0.07
  82.0651 C5H8N+ 1 82.0651 -0.61
  84.0807 C5H10N+ 1 84.0808 -0.44
  89.0387 C7H5+ 1 89.0386 1.66
  95.0492 C6H7O+ 2 95.0491 0.4
  98.9998 C5H4Cl+ 1 98.9996 1.48
  102.0465 C8H6+ 1 102.0464 1.3
  105.045 C6H5N2+ 1 105.0447 2.33
  125.015 C7H6Cl+ 1 125.0153 -2.27
  202.0778 C16H10+ 1 202.0777 0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.023 848000.9 21
  53.0386 3008903.8 76
  55.0543 1931417.9 49
  58.0651 39365496 999
  66.0465 534105.3 13
  68.0496 1498569.2 38
  70.0651 2323117.8 58
  77.0385 1671421.9 42
  79.0542 3416687.8 86
  82.0651 2131969.2 54
  84.0807 6084646.5 154
  89.0387 1495164.6 37
  95.0492 2952150.2 74
  98.9998 1356700.1 34
  102.0465 975945.4 24
  105.045 1395815.8 35
  125.015 1663035.8 42
  202.0778 11224297 284
//
