ACCESSION: MSBNK-Fiocruz-FIO00005
RECORD_TITLE: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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$FOCUSED_ION: BASE_PEAK 144.080900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-da99a7eb1c533d8eaa26
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.069800 8294.000000 45
  124.039300 2161.000000 12
  130.065000 3390.000000 18
  143.073000 9699.000000 52
  144.080900 185573.000000 999
  145.084000 15706.000000 85
  155.060800 4147.000000 22
  156.080700 5657.000000 30
  157.087800 2189.000000 12
  158.096100 2805.000000 15
  167.072000 2947.000000 16
  168.080400 4332.000000 23
  170.096200 11154.000000 60
  178.085900 2849.000000 15
  180.080600 2223.000000 12
  182.096200 5957.000000 32
//