ACCESSION: MSBNK-Fiocruz-FIO00446
RECORD_TITLE: Litracen; 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] CB199_Litracen_pos_20eV_CB000071.txt

CH$NAME: Litracen
CH$COMPOUND_CLASS: unknown, Drug
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.18305
CH$SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1
CH$IUPAC: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3
CH$LINK: CAS 5118-30-9
CH$LINK: CHEMSPIDER 74659
CH$LINK: PUBCHEM CID:82730
CH$LINK: INCHIKEY AUZMDLDJTGPIEA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40199200

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$FOCUSED_ION: BASE_PEAK 247.148300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002b-0090000000-0e67edca3bf086d4fed4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  205.101100 4433.000000 22
  206.108300 3694.000000 18
  207.116100 2749.000000 14
  221.132300 2825.000000 14
  232.124600 37226.000000 184
  233.128000 5501.000000 27
  247.148300 201631.000000 999
  248.151600 30270.000000 150
  249.155000 2730.000000 14
  278.190600 137269.000000 680
  279.193800 22271.000000 110
  280.196900 2290.000000 11
//