ACCESSION: MSBNK-Fiocruz-FIO00871
RECORD_TITLE: Lycorine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 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 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$SPLASH: splash10-00kb-0900000000-d00244e9619631a79021
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.054100 996.000000 23
  111.067200 861.000000 20
  119.048600 37336.000000 866
  120.052000 3788.000000 88
  124.075100 1102.000000 26
  134.059500 1224.000000 28
  135.043700 1890.000000 44
  141.069400 541.000000 13
  147.043800 43058.000000 999
  148.047200 4957.000000 115
  149.059200 3411.000000 79
  152.061600 596.000000 14
  159.043600 788.000000 18
  165.069600 720.000000 17
  167.085000 742.000000 17
  168.081100 742.000000 17
  169.088100 759.000000 18
  177.054400 656.000000 15
  193.088300 871.000000 20
  194.096300 2088.000000 48
  196.076000 600.000000 14
  197.083300 766.000000 18
  212.107000 756.000000 18
  222.091400 918.000000 21
  225.078000 666.000000 15
  226.086100 1034.000000 24
  250.086400 611.000000 14
//