MassBank Record: FIO00003



 Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00003
RECORD_TITLE: Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (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_30eV_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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 144.081100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0911000000-964ec315a22d564ed425 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 144.081100 214442.000000 999 145.084100 16578.000000 77 156.080800 2366.000000 11 158.096500 3097.000000 14 170.096300 6614.000000 31 178.086200 9122.000000 42 199.122900 2728.000000 13 210.112300 16886.000000 79 222.112400 4781.000000 22 252.101800 4411.000000 21 278.117500 3300.000000 15 284.127900 4718.000000 22 321.159700 6275.000000 29 353.186200 33623.000000 157 354.189300 6595.000000 31 //