ACCESSION: MSBNK-Fiocruz-FIO00880
RECORD_TITLE: Lycorine-diacetate; 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] CBA62_Lycorine-2Ac_pos_40eV.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 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$SPLASH: splash10-0fk9-0390000000-d6f55b172af57064ac8b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  110.059400 1449.000000 31
  134.059900 3247.000000 69
  135.043800 810.000000 17
  147.044100 4069.000000 87
  159.044200 2506.000000 54
  165.070000 871.000000 19
  167.085700 1896.000000 41
  173.060000 786.000000 17
  175.039100 973.000000 21
  177.054900 3021.000000 65
  180.080800 744.000000 16
  185.060200 903.000000 19
  193.088600 1520.000000 33
  194.096700 27120.000000 580
  195.100100 4097.000000 88
  199.076000 884.000000 19
  211.075100 1037.000000 22
  212.107100 974.000000 21
  220.076100 1596.000000 34
  221.083000 1357.000000 29
  222.091700 46677.000000 999
  223.095000 8078.000000 173
  224.071300 1374.000000 29
  225.090800 2736.000000 59
  237.078500 992.000000 21
  240.101900 1482.000000 32
  241.086200 1257.000000 27
  250.086700 16929.000000 362
  251.090900 3230.000000 69
  252.102200 21142.000000 452
  253.105700 4024.000000 86
  270.112900 10670.000000 228
  271.116600 1675.000000 36
//