ACCESSION: MSBNK-Fiocruz-FIO00805
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-1_01_1622.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 50 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$SPLASH: splash10-0229-0920000000-3674f060d49c8db1881f
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  81.066300 417.000000 29
  95.074500 305.000000 21
  105.070700 369.000000 26
  106.065700 316.000000 22
  107.074600 262.000000 18
  108.081300 820.000000 57
  110.097300 411.000000 29
  117.057900 643.000000 45
  120.081800 551.000000 39
  122.096900 412.000000 29
  124.112300 332.000000 23
  129.057800 345.000000 24
  131.073300 412.000000 29
  134.097000 1167.000000 82
  136.112500 622.000000 43
  138.128000 291.000000 20
  141.057600 329.000000 23
  142.065400 538.000000 38
  143.073200 1425.000000 100
  144.079100 426.000000 30
  145.052900 1739.000000 122
  146.058500 307.000000 21
  154.065300 1491.000000 104
  155.072900 2001.000000 140
  156.077500 431.000000 30
  157.052600 729.000000 51
  158.060100 3108.000000 217
  159.067800 1432.000000 100
  160.075900 9043.000000 632
  161.079300 934.000000 65
  166.065500 651.000000 46
  167.073100 1699.000000 119
  168.070700 553.000000 39
  169.052400 2090.000000 146
  170.059500 1553.000000 109
  171.067400 1095.000000 77
  172.075700 14290.000000 999
  173.081700 3608.000000 252
  174.055200 1480.000000 103
  180.080600 640.000000 45
  181.088100 535.000000 37
  182.059900 1192.000000 83
  183.067700 2002.000000 140
  184.075400 4571.000000 320
  185.080000 789.000000 55
  186.091200 5345.000000 374
  187.095200 732.000000 51
  188.070500 991.000000 69
  189.077800 1219.000000 85
  190.082300 231.000000 16
  192.080500 415.000000 29
  193.087700 431.000000 30
  194.095100 295.000000 21
  195.068100 707.000000 49
  196.075200 1387.000000 97
  197.082600 1288.000000 90
  198.090800 3039.000000 212
  199.088400 1087.000000 76
  200.070200 1042.000000 73
  202.085900 1151.000000 80
  204.080500 339.000000 24
  205.083700 213.000000 15
  206.095700 392.000000 27
  207.094400 277.000000 19
  208.099100 420.000000 29
  209.083000 505.000000 35
  210.091100 2130.000000 149
  211.087400 1388.000000 97
  212.104400 535.000000 37
  213.102100 288.000000 20
  214.085300 971.000000 68
  218.095600 313.000000 22
  219.094800 264.000000 18
  220.075900 408.000000 29
  221.109100 337.000000 24
  222.090900 532.000000 37
  223.097500 293.000000 20
  224.106300 1037.000000 72
  225.103000 814.000000 57
  226.122500 650.000000 45
  227.117400 399.000000 28
  232.111700 231.000000 16
  234.090600 490.000000 34
  235.088400 319.000000 22
  236.105300 602.000000 42
  237.102100 1059.000000 74
  238.119500 373.000000 26
  239.118300 345.000000 24
  248.106100 614.000000 43
  249.105600 411.000000 29
  250.121300 621.000000 43
  251.118000 1953.000000 137
  252.124200 680.000000 48
  253.133100 972.000000 68
  254.134600 184.000000 13
  262.122200 286.000000 20
  263.118600 371.000000 26
  264.138100 610.000000 43
  265.134000 662.000000 46
  266.139100 228.000000 16
  277.133700 367.000000 26
  278.141200 171.000000 12
  279.149400 252.000000 18
  307.181100 617.000000 43
  325.191500 266.000000 19
//