ACCESSION: MSBNK-Fiocruz-FIO00449
RECORD_TITLE: Litracen; 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] CB199_Litracen_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 217.100900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0290000000-1eecbbadb843039a39d7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.054100 1761.000000 12
  105.070200 2611.000000 18
  115.054500 1767.000000 13
  117.070200 3873.000000 27
  128.062300 2667.000000 19
  131.085600 1490.000000 11
  141.070000 1573.000000 11
  165.069800 1715.000000 12
  178.077600 4474.000000 32
  179.084400 1958.000000 14
  190.077300 2782.000000 20
  191.085300 21614.000000 153
  192.092800 22216.000000 157
  193.096900 3264.000000 23
  202.077500 45506.000000 322
  203.083300 11644.000000 82
  204.092200 7150.000000 51
  205.100600 15815.000000 112
  206.108000 10496.000000 74
  207.112000 1622.000000 11
  215.085200 10616.000000 75
  216.092700 16482.000000 117
  217.100900 141026.000000 999
  218.104400 21080.000000 149
  219.108800 1835.000000 13
  231.116500 13014.000000 92
  232.123500 11217.000000 79
  233.127200 1856.000000 13
//