MassBank Record: FIO00355



 Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00355
RECORD_TITLE: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CB147_Hycanthone_pos_40eV_CB000056.txt

CH$NAME: Hycanthone CH$COMPOUND_CLASS: Non-Natural Product; Drug CH$FORMULA: C20H24N2O2S CH$EXACT_MASS: 356.15585 CH$SMILES: CCN(CC)CCN([H])c(c1)c(C(=O)2)c(Sc(c3)c(ccc3)2)c(CO)c1 CH$IUPAC: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 CH$LINK: CAS 3105-97-3 CH$LINK: CHEMSPIDER 3508 CH$LINK: KEGG D00541� CH$LINK: PUBCHEM 3634
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 40 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 100.112500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0970000000-76e23bee7b84847729db PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 100.112500 67325.000000 999 101.115500 3083.000000 46 137.005900 938.000000 14 236.052400 1347.000000 20 242.063000 1193.000000 18 252.047400 2211.000000 33 253.055000 4533.000000 67 254.063100 28548.000000 424 255.066100 3883.000000 58 256.059900 1122.000000 17 266.063100 13198.000000 196 267.066100 1947.000000 29 284.073700 2645.000000 39 //