ACCESSION: MSBNK-Fiocruz-FIO00353
RECORD_TITLE: Hycanthone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 CID:3634
CH$LINK: INCHIKEY MFZWMTSUNYWVBU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023128

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 20 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$FOCUSED_ION: BASE_PEAK 100.112400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-0936000000-e67a22d7d9715db3bcdf
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  100.112400 81382.000000 999
  101.115600 4752.000000 58
  254.063300 8687.000000 107
  255.066400 1246.000000 15
  284.074000 19507.000000 239
  285.077000 2921.000000 36
  357.163500 52926.000000 650
  358.166600 9822.000000 121
  359.162000 2253.000000 28
//