ACCESSION: MSBNK-Fiocruz-FIO00329
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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 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$FOCUSED_ION: BASE_PEAK 325.191300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0329000000-cecea00869883b817d04
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  81.069700 374.000000 14
  110.096600 581.000000 21
  134.096300 477.000000 17
  136.112100 491.000000 18
  160.076000 2816.000000 102
  161.079400 313.000000 11
  166.123100 962.000000 35
  172.075800 1931.000000 70
  173.082700 725.000000 26
  174.091000 677.000000 25
  184.075800 2692.000000 97
  185.080500 457.000000 17
  186.091500 1640.000000 59
  189.078300 387.000000 14
  198.091400 1362.000000 49
  199.088900 375.000000 14
  202.086000 388.000000 14
  210.091600 426.000000 15
  224.106300 316.000000 11
  226.122300 472.000000 17
  227.118000 648.000000 23
  251.118600 635.000000 23
  252.125900 478.000000 17
  253.133700 2757.000000 100
  254.137600 493.000000 18
  264.138400 972.000000 35
  265.136100 351.000000 13
  266.151400 294.000000 11
  278.153500 426.000000 15
  279.149800 1222.000000 44
  282.148100 396.000000 14
  297.195800 528.000000 19
  307.180600 8602.000000 311
  308.183900 1704.000000 62
  325.191300 27591.000000 999
  326.194600 5577.000000 202
  327.197200 730.000000 26
//