ACCESSION: MSBNK-Fiocruz-FIO00803
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA33_Quinidine_pos_30eV_1-1_01_1620.txt

CH$NAME: Quinidine
CH$COMPOUND_CLASS: Natural Product; Quinoline alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.18378
CH$SMILES: COc(c4)cc(c3c4)c(ccn3)[C@H](O)[C@@]([H])(C1)N(C2)C[C@H](C=C)[C@@H](C2)1
CH$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/t13-,14?,19+,20-/m0/s1
CH$LINK: KEGG C06527
CH$LINK: INCHIKEY LOUPRKONTZGTKE-NBGVHYBESA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-004i-0329000000-e6facdc69285c57e7f14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  110.096400 943.000000 13
  124.112900 765.000000 11
  134.096800 1100.000000 15
  136.112300 1098.000000 15
  160.076000 7812.000000 108
  161.079300 816.000000 11
  166.122800 2573.000000 36
  172.075800 4782.000000 66
  173.082600 1928.000000 27
  174.090800 1788.000000 25
  184.075400 7542.000000 104
  185.080100 1114.000000 15
  186.091100 3732.000000 52
  189.078200 1182.000000 16
  198.091100 3598.000000 50
  199.088600 1061.000000 15
  202.085600 976.000000 13
  210.090900 1194.000000 16
  224.106600 944.000000 13
  226.122300 1231.000000 17
  227.117900 1406.000000 19
  251.117600 1604.000000 22
  252.125000 1330.000000 18
  253.133200 6640.000000 92
  254.136600 1104.000000 15
  264.137800 2641.000000 36
  265.136300 944.000000 13
  278.153700 1294.000000 18
  279.149400 3160.000000 44
  282.148700 737.000000 10
  297.196200 1092.000000 15
  307.180500 23734.000000 328
  308.183700 4463.000000 62
  325.191300 72310.000000 999
  326.194400 14151.000000 196
  327.198900 1862.000000 26
//