ACCESSION: MSBNK-Fiocruz-FIO00331
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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 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$FOCUSED_ION: BASE_PEAK 172.075400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0920000000-3400651245b14833f33e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  79.053300 384.000000 24
  81.068800 778.000000 49
  82.065000 303.000000 19
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  110.096500 410.000000 26
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  120.080800 518.000000 32
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  134.096500 1253.000000 79
  136.112000 925.000000 58
  141.057300 296.000000 19
  142.065000 589.000000 37
  143.072700 1939.000000 122
  144.079300 538.000000 34
  145.052200 1707.000000 107
  146.058200 356.000000 22
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  161.078900 946.000000 59
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  325.191000 254.000000 16
//