ACCESSION: MSBNK-Athens_Univ-AU273405
RECORD_TITLE: Azelastine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2734

CH$NAME: Azelastine
CH$NAME: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₄ClN₃O
CH$EXACT_MASS: 381.1607901
CH$SMILES: CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
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 C07768
CH$LINK: PUBCHEM CID:2267
CH$LINK: INCHIKEY MBUVEWMHONZEQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2180
CH$LINK: COMPTOX DTXSID6022638

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.493 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 382.1682
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-05i0-0950000000-af2381dc27616deedf46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1115 C7H14N+ 1 112.1121 -5.28
  125.014 C7H6Cl+ 2 125.0153 -9.74
  126.0178 C6[13]CH6Cl+ 1 126.0192 -10.76
  127.011 C7H6[37]Cl+ 1 127.0129 -14.92
  128.0154 C5H5ClN2+ 2 128.0136 13.96
  131.0476 C7H5N3+ 3 131.0478 -1.85
  131.0589 C8H7N2+ 1 131.0604 -11.45
  132.0518 C6[13]CH5N3+ 1 132.0517 0.49
  159.054 C9H7N2O+ 3 159.0553 -7.88
  160.0574 C8[13]CH7N2O+ 1 160.0592 -11.49
  161.0622 C7H12ClNO+ 2 161.0602 12.42
  177.0641 C6H12ClN3O+ 1 177.0663 -12.87
  178.0786 C14H10+ 2 178.0777 5
  183.0545 C11H7N2O+ 3 183.0553 -4.35
  184.0629 C11H8N2O+ 3 184.0631 -1.12
  185.0703 C11H9N2O+ 3 185.0709 -3.57
  191.0777 C7H14ClN3O+ 2 191.082 -22.55
  197.0692 C12H9N2O+ 3 197.0709 -9.05
  203.07 C15H9N+ 1 203.073 -14.78
  206.0704 C13H8N3+ 3 206.0713 -4.29
  211.0852 C13H11N2O+ 3 211.0866 -6.72
  213.045 C15H5N2+ 2 213.0447 1.28
  219.0679 C15H9NO+ 2 219.0679 0.14
  220.073 C14[13]CH9NO+ 1 220.0718 5.47
  232.0761 C13H13ClN2+ 2 232.0762 -0.27
  238.0425 C15H9ClN+ 3 238.0418 2.97
  240.0401 C17H6NO+ 2 240.0444 -17.77
  241.0419 C15H10ClO+ 3 241.0415 1.89
  254.0348 C16H4N3O+ 2 254.0349 -0.49
  255.0666 C18H9NO+ 2 255.0679 -4.94
  256.0535 C15H11ClNO+ 2 256.0524 4.61
  271.063 C15H12ClN2O+ 1 271.0633 -1.04
  272.0654 C14[13]CH12ClN2O+ 1 272.0672 -6.37
  273.06 C15H12[37]ClN2O+ 1 273.0609 -3.03
  274.0641 C21H8N+ 1 274.0651 -3.68
  283.0621 C16H12ClN2O+ 1 283.0633 -3.97
  284.0684 C16H13ClN2O+ 1 284.0711 -9.62
  285.0589 C16H12[37]ClN2O+ 1 285.0609 -6.87
  297.0831 C17H14ClN2O+ 2 297.0789 14.1
  308.0728 C18H13ClN2O+ 1 308.0711 5.52
  309.0779 C18H14ClN2O+ 1 309.0789 -3.3
  310.0816 C17[13]CH14ClN2O+ 1 310.0828 -4.05
  311.0736 C18H14[37]ClN2O+ 1 311.0765 -9.31
  323.098 C19H16ClN2O+ 2 323.0946 10.48
  325.0953 C18H16ClN3O+ 1 325.0976 -7.25
  351.1241 C21H20ClN2O+ 1 351.1259 -5.02
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  112.1115 12380 282
  125.014 17516 400
  126.0178 1700 38
  127.011 6312 144
  128.0154 332 7
  131.0476 3808 87
  131.0589 2408 55
  132.0518 416 9
  159.054 43712 999
  160.0574 5048 115
  161.0622 400 9
  177.0641 328 7
  178.0786 568 12
  183.0545 1144 26
  184.0629 836 19
  185.0703 744 17
  191.0777 304 6
  197.0692 2028 46
  203.07 308 7
  206.0704 308 7
  211.0852 332 7
  213.045 628 14
  219.0679 2428 55
  220.073 468 10
  232.0761 724 16
  238.0425 344 7
  240.0401 412 9
  241.0419 812 18
  254.0348 536 12
  255.0666 408 9
  256.0535 624 14
  271.063 29296 669
  272.0654 5388 123
  273.06 9440 215
  274.0641 872 19
  283.0621 1180 26
  284.0684 456 10
  285.0589 504 11
  297.0831 304 6
  308.0728 300 6
  309.0779 4120 94
  310.0816 960 21
  311.0736 1248 28
  323.098 632 14
  325.0953 484 11
  351.1241 436 9
//