ACCESSION: MSBNK-Fiocruz-FIO00002
RECORD_TITLE: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.02.26)
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] CB001_Ajmalicine_pos_20eV_CB000004.txt

CH$NAME: Ajmalicine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.17869
CH$SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
CH$LINK: CAS 483-04-5
CH$LINK: KEGG C09024
CH$LINK: KNAPSACK C00001678
CH$LINK: NIKKAJI J13.108C
CH$LINK: PUBCHEM 11216
CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N
CH$LINK: COMPTOX DTXSID60904151

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 20 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$FOCUSED_ION: BASE_PEAK 353.186100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0109000000-50c45299f910fc48b9ac
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  144.083000 52808.000000 194
  145.086200 4231.000000 16
  210.112100 10991.000000 40
  222.111600 3196.000000 12
  321.158700 5701.000000 21
  353.186100 271765.000000 999
  354.189200 50642.000000 186
  355.191900 6575.000000 24
//