ACCESSION: MSBNK-Fiocruz-FIO00878
RECORD_TITLE: Lycorine-diacetate; 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] CBA62_Lycorine-2Ac_pos_20eV.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 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$SPLASH: splash10-0fk9-0079000000-3850ea75dc131e36a2ef
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  194.096300 985.000000 11
  222.091400 6460.000000 70
  250.086500 2726.000000 30
  252.102200 73800.000000 802
  253.105500 12630.000000 137
  254.108000 1127.000000 12
  270.112400 5044.000000 55
  271.115900 937.000000 10
  312.123500 1772.000000 19
  372.144500 91981.000000 999
  373.147700 19751.000000 215
  374.150100 3620.000000 39
//