ACCESSION: MSBNK-Fiocruz-FIO00879
RECORD_TITLE: Lycorine-diacetate; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CBA62_Lycorine-2Ac_pos_30eV.txt

CH$NAME: Lycorine-diacetate
CH$COMPOUND_CLASS: Non Natural Product; Isoquinoline alkaloids
CH$FORMULA: C₂₀H₂₁NO₆
CH$EXACT_MASS: 371.13689
CH$SMILES: CC(=O)OC(C=5)C(OC(C)=O)C([H])(c21)C([H])(C45)N(CC4)Cc(cc(O3)c(OC3)c2)1
CH$IUPAC: InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1
CH$LINK: INCHIKEY LMZHAKUXAHOCST-VNTMZGSJSA-N

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 30 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$SPLASH: splash10-0uk9-0190000000-a8e115166ebdfa003fea
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  134.059600 2063.000000 27
  147.044000 821.000000 11
  159.044000 1229.000000 16
  177.054500 3381.000000 45
  194.096500 10717.000000 142
  195.100000 1534.000000 20
  222.091400 39414.000000 522
  223.094600 7010.000000 93
  225.090900 3958.000000 52
  241.085800 1227.000000 16
  250.086200 12664.000000 168
  251.090500 2481.000000 33
  252.101900 75402.000000 999
  253.105100 13998.000000 185
  254.108200 1530.000000 20
  270.112400 15377.000000 204
  271.115700 2523.000000 33
  312.123000 2247.000000 30
  372.143900 14157.000000 188
  373.147500 2999.000000 40
//