ACCESSION: MSBNK-Fiocruz-FIO00480
RECORD_TITLE: Cinchonine; 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] CB216_Cinchonine_pos_30eV_CB000075.txt

CH$NAME: Cinchonine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.17321
CH$SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: CAS 118-10-5
CH$LINK: CHEBI 27509
CH$LINK: KEGG C06528
CH$LINK: NIKKAJI J2.475I
CH$LINK: PUBCHEM CID:90454
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N
CH$LINK: COMPTOX DTXSID6045082

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$FOCUSED_ION: BASE_PEAK 295.180700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0290000000-0f924e2497fa5c2a9e74
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  110.096600 1259.000000 10
  130.065400 5148.000000 42
  134.096600 2631.000000 22
  136.112200 1857.000000 15
  142.065200 3254.000000 27
  143.072700 1690.000000 14
  144.080700 2061.000000 17
  154.065300 2533.000000 21
  156.081000 5160.000000 42
  166.122800 1481.000000 12
  168.080800 5273.000000 43
  169.077400 1573.000000 13
  172.075700 1600.000000 13
  180.080800 1991.000000 16
  184.075800 1417.000000 12
  194.096200 1292.000000 11
  196.112100 1975.000000 16
  197.107500 2190.000000 18
  222.115700 1319.000000 11
  223.122800 2409.000000 20
  234.127500 3220.000000 26
  235.123800 2025.000000 17
  236.130800 1631.000000 13
  248.143000 1684.000000 14
  277.170000 35039.000000 288
  278.173300 5934.000000 49
  295.180700 121633.000000 999
  296.183900 19777.000000 162
  297.187000 2201.000000 18
//