ACCESSION: MSBNK-Fiocruz-FIO00330
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB141_Quinine_pos_40eV_CB000051.txt

CH$NAME: Quinine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
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$LINK: CAS 130-95-0
CH$LINK: CHEBI 15854
CH$LINK: KEGG C06526
CH$LINK: KNAPSACK C00002193
CH$LINK: NIKKAJI J5.555G
CH$LINK: PUBCHEM 8757
CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 172.075500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0229-0942000000-f1432adb22f9b2e20ba2
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  81.069200 591.000000 81
  82.064900 205.000000 28
  94.065200 149.000000 20
  95.075600 146.000000 20
  96.080800 135.000000 18
  105.069600 165.000000 23
  106.065400 185.000000 25
  107.073500 130.000000 18
  108.080500 587.000000 80
  110.096500 503.000000 69
  120.080900 294.000000 40
  122.096300 358.000000 49
  124.112100 486.000000 67
  134.096300 1013.000000 139
  135.103100 175.000000 24
  136.111900 750.000000 103
  138.127700 161.000000 22
  143.073500 264.000000 36
  145.052100 303.000000 42
  154.065500 263.000000 36
  155.072500 432.000000 59
  158.059900 581.000000 80
  159.067100 454.000000 62
  160.075600 5741.000000 787
  161.079000 548.000000 75
  162.091200 370.000000 51
  166.122500 879.000000 120
  167.072700 314.000000 43
  168.079400 158.000000 22
  169.052300 440.000000 60
  170.059400 358.000000 49
  171.067500 246.000000 34
  172.075500 7291.000000 999
  173.082300 2452.000000 336
  174.090400 1243.000000 170
  180.081200 153.000000 21
  181.085700 116.000000 16
  182.059900 281.000000 39
  183.067600 520.000000 71
  184.075300 3901.000000 535
  185.081000 558.000000 76
  186.091000 3545.000000 486
  187.095400 581.000000 80
  188.070300 398.000000 55
  189.078000 874.000000 120
  190.083200 128.000000 18
  193.088500 120.000000 16
  195.067400 170.000000 23
  196.075300 690.000000 95
  197.082300 474.000000 65
  198.091000 2351.000000 322
  199.088300 640.000000 88
  200.070300 494.000000 68
  200.106700 294.000000 40
  201.076200 102.000000 14
  202.086100 918.000000 126
  203.089600 132.000000 18
  206.095600 106.000000 15
  209.082300 184.000000 25
  210.091100 1112.000000 152
  211.088500 477.000000 65
  212.105500 404.000000 55
  213.102300 393.000000 54
  214.086000 805.000000 110
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  220.075600 113.000000 15
  221.107700 232.000000 32
  222.091500 257.000000 35
  223.098000 242.000000 33
  224.106400 749.000000 103
  225.103000 527.000000 72
  226.122100 760.000000 104
  227.117900 736.000000 101
  228.120600 136.000000 19
  232.112100 130.000000 18
  233.117900 118.000000 16
  234.091100 204.000000 28
  236.106700 475.000000 65
  237.103100 411.000000 56
  238.121500 418.000000 57
  239.118500 292.000000 40
  240.135200 125.000000 17
  248.106900 243.000000 33
  249.111800 192.000000 26
  250.121800 371.000000 51
  251.117900 1670.000000 229
  252.125100 1014.000000 139
  253.133200 2295.000000 314
  254.136900 346.000000 47
  262.121500 160.000000 22
  263.118900 200.000000 27
  264.138000 1005.000000 138
  265.134300 606.000000 83
  266.150400 339.000000 46
  268.168900 114.000000 16
  277.132600 181.000000 25
  278.153300 530.000000 73
  279.149300 818.000000 112
  280.153200 143.000000 20
  282.148700 337.000000 46
  291.149200 120.000000 16
  292.155600 119.000000 16
  296.163900 231.000000 32
  297.196100 190.000000 26
  305.164500 110.000000 15
  307.180300 3826.000000 524
  308.183900 913.000000 125
  325.190800 3852.000000 528
  326.194300 769.000000 105
  327.196900 100.000000 14
//