ACCESSION: MSBNK-Fiocruz-FIO00447
RECORD_TITLE: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 232.124600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0090000000-3a7a6eaba72b5df40c2b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.054300 1619.000000 10
  105.070100 4023.000000 25
  117.070200 5042.000000 32
  119.085800 1908.000000 12
  131.085800 3793.000000 24
  143.085800 2284.000000 14
  191.085300 4144.000000 26
  192.093100 6775.000000 43
  205.101000 14615.000000 92
  206.108500 20607.000000 130
  207.114800 5377.000000 34
  217.101100 38883.000000 245
  218.106400 7898.000000 50
  219.115700 4541.000000 29
  221.132200 3529.000000 22
  231.116500 1607.000000 10
  232.124600 158294.000000 999
  233.127900 21610.000000 136
  234.131200 1919.000000 12
  247.148100 64092.000000 404
  248.151400 10094.000000 64
  278.190200 4646.000000 29
//