ACCESSION: MSBNK-Eawag-EQ01083206
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0a4i-9310000000-fbc3f53f35ddd1a02ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.14
  55.0542 C4H7+ 1 55.0542 -1.01
  58.0651 C3H8N+ 1 58.0651 -0.39
  69.0699 C5H9+ 1 69.0699 0.94
  70.0652 C4H8N+ 1 70.0651 0.46
  79.0543 C6H7+ 1 79.0542 0.6
  81.0698 C6H9+ 1 81.0699 -0.96
  82.0652 C5H8N+ 1 82.0651 1.06
  84.0808 C5H10N+ 1 84.0808 -0.26
  103.0543 C8H7+ 1 103.0542 0.4
  112.112 C7H14N+ 1 112.1121 -0.24
  125.0152 C7H6Cl+ 1 125.0153 -0.56
  159.0554 C9H7N2O+ 2 159.0553 0.81
  202.0777 C16H10+ 1 202.0777 -0.23
  203.0826 C8H14ClN3O+ 1 203.082 2.98
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 1611088 23
  55.0542 2027834.8 29
  58.0651 68699368 999
  69.0699 1688611.2 24
  70.0652 4096730.2 59
  79.0543 7984058.5 116
  81.0698 8168615.5 118
  82.0652 980333.9 14
  84.0808 12290657 178
  103.0543 3079691.8 44
  112.112 29184886 424
  125.0152 3751268 54
  159.0554 1230869 17
  202.0777 12671378 184
  203.0826 2713255 39
//
