ACCESSION: MSBNK-Fiocruz-FIO00804
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-1_01_1621.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 40 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$SPLASH: splash10-0229-0952000000-91c67a86895de8cc1cd2
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  81.067000 455.000000 35
  96.080500 256.000000 20
  105.070300 265.000000 20
  106.065800 255.000000 20
  107.076200 262.000000 20
  108.081300 851.000000 66
  110.096300 684.000000 53
  117.058700 288.000000 22
  120.080900 481.000000 37
  122.096700 858.000000 66
  124.112400 570.000000 44
  134.096900 1868.000000 144
  135.103200 398.000000 31
  136.112600 1196.000000 92
  138.128200 455.000000 35
  143.073200 432.000000 33
  145.053100 550.000000 42
  154.065400 434.000000 33
  155.073300 815.000000 63
  156.078500 261.000000 20
  158.060300 1269.000000 98
  159.067900 702.000000 54
  160.076000 11373.000000 877
  161.079200 956.000000 74
  162.091400 639.000000 49
  166.122900 1663.000000 128
  167.072900 767.000000 59
  168.079500 340.000000 26
  169.052400 717.000000 55
  170.060200 677.000000 52
  171.067700 615.000000 47
  172.075900 12957.000000 999
  173.082400 4179.000000 322
  174.090700 2432.000000 188
  175.094500 328.000000 25
  180.080800 422.000000 33
  181.088800 280.000000 22
  182.060600 646.000000 50
  183.067900 1117.000000 86
  184.075500 7541.000000 581
  185.080400 1328.000000 102
  186.091300 6822.000000 526
  187.095400 1016.000000 78
  188.070500 757.000000 58
  189.078300 2014.000000 155
  190.082600 348.000000 27
  193.088500 282.000000 22
  195.068100 332.000000 26
  196.075300 1418.000000 109
  197.082700 1138.000000 88
  198.091200 4748.000000 366
  199.088500 1476.000000 114
  200.070800 968.000000 75
  201.076800 271.000000 21
  202.086200 1579.000000 122
  203.090000 245.000000 19
  204.080900 262.000000 20
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  209.083500 370.000000 29
  210.091100 2204.000000 170
  211.087400 1201.000000 93
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  214.085900 1207.000000 93
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  221.083600 327.000000 25
  222.091100 543.000000 42
  223.098700 552.000000 43
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  225.102700 1010.000000 78
  226.122100 1639.000000 126
  227.118100 1664.000000 128
  228.121800 281.000000 22
  232.112000 219.000000 17
  233.118200 229.000000 18
  234.090500 435.000000 34
  235.096300 286.000000 22
  236.106500 876.000000 68
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  238.121800 744.000000 57
  239.117500 517.000000 40
  240.134800 240.000000 19
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  252.124900 2022.000000 156
  253.133100 4175.000000 322
  254.137500 833.000000 64
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  263.119800 357.000000 28
  264.137800 1833.000000 141
  265.135000 1416.000000 109
  266.140800 559.000000 43
  268.169200 198.000000 15
  275.155400 205.000000 16
  276.138000 274.000000 21
  277.133900 415.000000 32
  278.152500 1009.000000 78
  279.149500 1683.000000 130
  280.153500 341.000000 26
  282.149100 528.000000 41
  291.150400 216.000000 17
  292.156600 215.000000 17
  296.164600 373.000000 29
  297.196400 395.000000 30
  305.165200 196.000000 15
  307.180800 7628.000000 588
  308.183800 1587.000000 122
  309.188800 227.000000 18
  325.191400 7028.000000 542
  326.194600 1451.000000 112
  327.199400 230.000000 18
//