MassBank Record: SM850803



 Azelastine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM850803
RECORD_TITLE: Azelastine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8508

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$EXACT_MASS: 381.16079 CH$SMILES: CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=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$LINK: CHEMSPIDER 2180
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.953 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 382.1678 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03e9-2908000000-3d19ebb91515adce237b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.81 58.0653 C3H8N+ 1 58.0651 2.63 69.07 C5H9+ 1 69.0699 1.39 70.0652 C4H8N+ 1 70.0651 0.73 79.0543 C6H7+ 1 79.0542 0.34 81.0699 C6H9+ 1 81.0699 0.09 82.0651 C5H8N+ 1 82.0651 -0.32 84.0808 C5H10N+ 1 84.0808 0.03 110.0964 C7H12N+ 1 110.0964 -0.25 112.1121 C7H14N+ 1 112.1121 -0.09 125.0152 C7H6Cl+ 1 125.0153 -0.82 159.0553 C9H7N2O+ 2 159.0553 -0.23 271.0632 C15H12ClN2O+ 1 271.0633 -0.15 309.0787 C18H14ClN2O+ 1 309.0789 -0.71 351.1261 C21H20ClN2O+ 1 351.1259 0.77 382.1681 C22H25ClN3O+ 1 382.1681 0.12 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.0544 515193.3 1 58.0653 39573348 133 69.07 1148930.9 3 70.0652 2769030 9 79.0543 3803807 12 81.0699 11610097 39 82.0651 466496.1 1 84.0808 9662398 32 110.0964 996106.9 3 112.1121 295460352 999 125.0152 1041209.2 3 159.0553 2065560.5 6 271.0632 6192715 20 309.0787 806144.6 2 351.1261 3332576.5 11 382.1681 274929120 929 //