ACCESSION: MSBNK-Fiocruz-FIO00448
RECORD_TITLE: Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 217.101100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0190000000-438a3f6ace9e935ebeb8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.054300 1510.000000 11
  105.070000 3222.000000 23
  117.070100 5066.000000 37
  131.085800 2864.000000 21
  143.085600 1925.000000 14
  178.077600 1987.000000 14
  179.085000 1963.000000 14
  191.085300 8041.000000 58
  192.093000 17116.000000 124
  193.097700 2678.000000 19
  202.077500 4402.000000 32
  203.084900 4811.000000 35
  204.092600 5243.000000 38
  205.100700 12556.000000 91
  206.108500 20106.000000 145
  207.113000 3286.000000 24
  216.092800 2197.000000 16
  217.101100 138230.000000 999
  218.105000 21678.000000 157
  219.112000 2072.000000 15
  231.116600 9901.000000 72
  232.124400 69893.000000 505
  233.127800 10494.000000 76
  247.147900 2417.000000 17
//