ACCESSION: MSBNK-Fiocruz-FIO00445
RECORD_TITLE: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 278.190800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0090000000-bccac00b81776078ab47
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  247.148200 17090.000000 45
  278.190800 380638.000000 999
  279.193900 55890.000000 147
  280.197100 5547.000000 15
//