ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
2180
CH$LINK: COMPTOX
DTXSID6022638
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
