ACCESSION: MSBNK-Fiocruz-FIO00868
RECORD_TITLE: Lycorine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA60_Lycorine_pos_20eV.txt

CH$NAME: Lycorine
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C₁₆H₁₇NO₄
CH$EXACT_MASS: 287.11576
CH$SMILES: O[C@@H](C=5)[C@@H](O)[C@@]([H])(c21)[C@@]([H])(C45)N(CC4)Cc(cc(O3)c(OC3)c2)1
CH$IUPAC: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
CH$LINK: KEGG C08532
CH$LINK: INCHIKEY XGVJWXAYKUHDOO-DANNLKNASA-N
CH$LINK: COMPTOX DTXSID60197208

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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-000i-0090000000-516e73813eb804341964
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  147.043700 9226.000000 54
  177.054600 12132.000000 71
  252.102400 2229.000000 13
  270.112500 9208.000000 54
  288.123300 170331.000000 999
  289.126500 27139.000000 159
  290.128900 3779.000000 22
//