ACCESSION: MSBNK-Antwerp_Univ-METOX_P100501_F638
RECORD_TITLE: Quinidine anhydrous; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.04
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1005
CH$NAME: Quinidine anhydrous
CH$NAME: 6`-Methoxycinchonan-9-ol
CH$NAME: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.18378
CH$SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
CH$LINK: CAS
56-54-2
CH$LINK: CHEBI
94416
CH$LINK: PUBCHEM
CID:1065
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1036
AC$INSTRUMENT: Agilent 6530 QTOF
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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.256 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: BASE_PEAK 325.1956
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15161228
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-004i-0009000000-b3016a28b2b63bd3a74d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
44.0493 C2H6N+ 1 44.0495 -3.63
55.0532 C4H7+ 1 55.0542 -18.06
67.0531 C5H7+ 1 67.0542 -17.01
79.053 C6H7+ 1 79.0542 -15.97
80.0482 C5H6N+ 1 80.0495 -15.82
81.0682 C6H9+ 1 81.0699 -20.75
107.082 C3H11N2O2+ 1 107.0815 5.06
110.0944 C7H12N+ 1 110.0964 -18.29
122.0938 C8H12N+ 1 122.0964 -21.6
134.0942 C9H12N+ 1 134.0964 -16.38
138.1244 C9H16N+ 1 138.1277 -24.32
160.0719 C10H10NO+ 1 160.0757 -23.54
172.0715 C11H10NO+ 1 172.0757 -24.3
174.0877 C11H12NO+ 1 174.0913 -20.96
196.0717 C13H10NO+ 1 196.0757 -20.21
198.0869 C13H12NO+ 1 198.0913 -22.19
199.0863 C12H11N2O+ 1 199.0866 -1.43
210.0864 C14H12NO+ 1 210.0913 -23.6
213.1029 C13H13N2O+ 1 213.1022 3.29
224.0996 C14H12N2O+ 1 224.0944 23.36
226.1174 C15H16NO+ 1 226.1226 -23.06
227.1128 C14H15N2O+ 1 227.1179 -22.27
251.1138 C16H15N2O+ 1 251.1179 -16.15
252.1267 C16H16N2O+ 1 252.1257 3.75
253.1288 C16H17N2O+ 1 253.1335 -18.7
264.1328 C18H18NO+ 1 264.1383 -20.75
265.1272 C18H17O2+ 2 265.1223 18.32
266.1456 C17H18N2O+ 1 266.1414 15.73
278.1481 C19H20NO+ 2 278.1539 -21.09
279.1442 C18H19N2O+ 2 279.1492 -18.05
282.1432 C18H20NO2+ 2 282.1489 -20.11
297.1882 C20H25O2+ 1 297.1849 11.1
307.1742 C20H23N2O+ 1 307.1805 -20.5
325.1854 C20H25N2O2+ 1 325.1911 -17.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
44.0493 2178.3 1
55.0532 1899.8 1
67.0531 2314.1 1
79.053 4760 3
80.0482 1465.6 1
81.0682 9979.8 7
107.082 1420.5 1
110.0944 8519.4 6
122.0938 1948.3 1
134.0942 2268.1 1
138.1244 1709.4 1
160.0719 17175.5 12
172.0715 8828.8 6
174.0877 3220.7 2
196.0717 2203.7 1
198.0869 11947.4 8
199.0863 1996.4 1
210.0864 2289.7 1
213.1029 1537.3 1
224.0996 1450.1 1
226.1174 2402.1 1
227.1128 1738.7 1
251.1138 2986.9 2
252.1267 2526.5 1
253.1288 15695.5 11
264.1328 8892.4 6
265.1272 1759.4 1
266.1456 2097.2 1
278.1481 2944.8 2
279.1442 8306.9 5
282.1432 1759.5 1
297.1882 1436 1
307.1742 50279.5 35
325.1854 1416058.1 999
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