MassBank Record: FIO00005



 Ajmalicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$SMILES: COC(=O)C(=C5)[C@@]([H])(C1)[C@@]([H])([C@H](C)O5)CN(C4)[C@@]([H])1c(n2)c(C4)c(c3)c(ccc3)2 CH$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$LINK: PUBCHEM 11216
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 144.080900 MS$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 //