ACCESSION: MSBNK-Fiocruz-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 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 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_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$FOCUSED_ION: BASE_PEAK 100.112600
MS$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
//