ACCESSION: MSBNK-Fiocruz-FIO00873
RECORD_TITLE: Lycorine-monoacetate; 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] CBA61_Lycorine-1Ac_pos_20eV.txt

CH$NAME: Lycorine-monoacetate
CH$COMPOUND_CLASS: Non Natural Product; Isoquinoline alkaloids
CH$FORMULA: C₁₈H₁₉NO₅
CH$EXACT_MASS: 329.12632
CH$SMILES: CC(=O)OC(C(O)5)C([H])(c21)C([H])(C4=C5)N(CC4)Cc(cc(O3)c(OC3)c2)1
CH$IUPAC: InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
CH$LINK: INCHIKEY BIGUPJIJZYZJMV-VIBAHUMZSA-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 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$SPLASH: splash10-001i-0009000000-957e3538cae68e27718e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  134.059700 5159.000000 28
  177.054800 3167.000000 17
  252.101800 6578.000000 35
  270.112600 14345.000000 77
  271.115700 2319.000000 12
  330.133900 186678.000000 999
  331.137100 34558.000000 185
  332.139400 5620.000000 30
//