ACCESSION: MSBNK-Athens_Univ-AU273404
RECORD_TITLE: Azelastine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.474 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$FOCUSED_ION: BASE_PEAK 382.168
MS$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$SPLASH: splash10-00di-0693000000-ba0f3dabdfb27286b314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1115 C7H14N+ 1 112.1121 -5.31
  125.0144 C7H6Cl+ 2 125.0153 -7.18
  126.0177 C6[13]CH6Cl+ 1 126.0192 -11.63
  127.0114 C7H6[37]Cl+ 1 127.0129 -11.62
  131.0477 C7H5N3+ 3 131.0478 -0.66
  131.0602 C8H7N2+ 2 131.0604 -1.46
  152.0232 C9H2N3+ 3 152.0243 -7.15
  159.0538 C9H7N2O+ 3 159.0553 -9.57
  160.0572 C8[13]CH7N2O+ 1 160.0592 -12.71
  183.0544 C11H7N2O+ 3 183.0553 -5.01
  184.0619 C11H8N2O+ 3 184.0631 -6.6
  185.0709 C11H9N2O+ 3 185.0709 -0.07
  197.0695 C12H9N2O+ 3 197.0709 -7.07
  198.0726 C10H13ClNO+ 1 198.068 23.26
  219.0692 C12H12ClN2+ 2 219.0684 3.69
  232.0753 C16H10NO+ 2 232.0757 -1.68
  241.0411 C15H10ClO+ 3 241.0415 -1.71
  255.0671 C18H9NO+ 2 255.0679 -3.06
  256.05 C16H6N3O+ 2 256.0505 -2.1
  257.061 C15H12ClNO+ 2 257.0602 3.3
  266.0904 C18H15Cl+ 3 266.0857 17.82
  267.0889 C17[13]CH15Cl+ 1 267.0896 -2.6
  271.0627 C15H12ClN2O+ 1 271.0633 -1.92
  272.0653 C14[13]CH12ClN2O+ 1 272.0672 -6.95
  273.0598 C15H12[37]ClN2O+ 1 273.0609 -3.73
  274.0615 C21H8N+ 1 274.0651 -13.3
  283.0626 C16H12ClN2O+ 1 283.0633 -2.51
  284.0678 C15[13]CH12ClN2O+ 1 284.0672 2.39
  285.061 C16H12[37]ClN2O+ 1 285.0609 0.64
  297.0796 C17H14ClN2O+ 1 297.0789 2.39
  309.078 C18H14ClN2O+ 1 309.0789 -3.1
  310.0823 C17[13]CH14ClN2O+ 1 310.0828 -1.56
  311.0759 C18H14[37]ClN2O+ 1 311.0765 -1.9
  323.0951 C19H16ClN2O+ 1 323.0946 1.51
  323.1315 C20H20ClN2+ 1 323.131 1.74
  324.0954 C18H15ClN3O+ 2 324.0898 17.15
  325.0924 C19H16[37]ClN2O+ 1 325.0922 0.71
  351.1251 C21H20ClN2O+ 1 351.1259 -2.19
  352.1274 C20[13]CH20ClN2O+ 1 352.1298 -6.87
  353.1224 C21H20[37]ClN2O+ 1 353.1235 -3.13
  382.1667 C22H25ClN3O+ 1 382.1681 -3.59
  383.1707 C21[13]CH25ClN3O+ 1 383.172 -3.26
  384.1659 C22H25[37]ClN3O+ 1 384.1657 0.7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  112.1115 35460 466
  125.0144 6136 80
  126.0177 680 8
  127.0114 1760 23
  131.0477 1696 22
  131.0602 456 6
  152.0232 904 11
  159.0538 31100 409
  160.0572 3864 50
  183.0544 616 8
  184.0619 620 8
  185.0709 660 8
  197.0695 1692 22
  198.0726 460 6
  219.0692 1136 14
  232.0753 520 6
  241.0411 424 5
  255.0671 752 9
  256.05 1008 13
  257.061 432 5
  266.0904 2496 32
  267.0889 400 5
  271.0627 75912 999
  272.0653 12688 166
  273.0598 20596 271
  274.0615 2624 34
  283.0626 4552 59
  284.0678 968 12
  285.061 1428 18
  297.0796 804 10
  309.078 10744 141
  310.0823 2284 30
  311.0759 3772 49
  323.0951 1408 18
  323.1315 692 9
  324.0954 612 8
  325.0924 488 6
  351.1251 9640 126
  352.1274 3028 39
  353.1224 2884 37
  382.1667 6132 80
  383.1707 1916 25
  384.1659 1516 19
//