ACCESSION: MSBNK-Fiocruz-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 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 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_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$FOCUSED_ION: BASE_PEAK 100.112500
MS$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
//