MassBank Record: FIO00356



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

ACCESSION: FIO00356
RECORD_TITLE: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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 100.112600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0790000000-9ab1a7952b49a96360b6 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 100.112600 42555.000000 999 101.115700 2905.000000 68 137.006000 2613.000000 61 184.034100 580.000000 14 193.088500 944.000000 22 212.052600 617.000000 14 224.052500 948.000000 22 225.060300 1258.000000 30 226.044700 1401.000000 33 236.052800 3893.000000 91 237.057300 694.000000 16 238.068200 740.000000 17 239.039700 1065.000000 25 242.063300 1871.000000 44 248.052900 715.000000 17 249.060400 1749.000000 41 252.047800 7255.000000 170 253.054300 3508.000000 82 254.063400 15247.000000 358 255.066300 2272.000000 53 256.060200 673.000000 16 264.047800 485.000000 11 266.063600 11892.000000 279 267.066600 1821.000000 43 268.060500 521.000000 12 //