ACCESSION: MSBNK-Fiocruz-FIO00870
RECORD_TITLE: Lycorine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 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 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$SPLASH: splash10-0002-0910000000-58a2c0eb348144aeaead
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  111.067300 1392.000000 21
  112.075200 1405.000000 21
  119.048800 30874.000000 467
  120.052200 2667.000000 40
  124.075200 1812.000000 27
  134.059600 1803.000000 27
  135.043800 1934.000000 29
  136.050800 834.000000 13
  147.044000 66032.000000 999
  148.047300 7265.000000 110
  149.059200 2887.000000 44
  159.044300 780.000000 12
  165.054700 757.000000 11
  177.054900 6462.000000 98
  184.112100 675.000000 10
  194.096500 2712.000000 41
  212.107100 2006.000000 30
  222.091700 2786.000000 42
  225.078900 1302.000000 20
  226.085900 986.000000 15
  227.093800 661.000000 10
  240.101900 1452.000000 22
  242.117300 996.000000 15
  250.086400 843.000000 13
  252.101500 1156.000000 17
  270.112600 2941.000000 44
  288.123200 2527.000000 38
//