ACCESSION: MSBNK-Fiocruz-FIO00881
RECORD_TITLE: Lycorine-diacetate; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 50 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$SPLASH: splash10-006x-0980000000-7ca1872de41512592a30
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  110.059300 1215.000000 35
  119.048800 1625.000000 47
  134.059600 2899.000000 85
  135.043600 941.000000 27
  147.043900 6445.000000 188
  148.047600 908.000000 27
  152.062000 1163.000000 34
  159.044000 2650.000000 77
  165.069900 2464.000000 72
  166.067000 904.000000 26
  167.085200 4223.000000 123
  173.059700 1207.000000 35
  175.039200 1159.000000 34
  177.054600 1106.000000 32
  180.080500 1305.000000 38
  185.059600 1066.000000 31
  192.080700 3016.000000 88
  193.088600 5346.000000 156
  194.096400 34229.000000 999
  195.099800 5017.000000 146
  204.080900 1156.000000 34
  207.068000 861.000000 25
  211.075200 1027.000000 30
  212.107000 1419.000000 41
  220.075800 2428.000000 71
  221.082900 2320.000000 68
  222.091500 25871.000000 755
  223.095300 4376.000000 128
  224.071400 1467.000000 43
  225.079300 1199.000000 35
  237.078600 1442.000000 42
  240.101900 1672.000000 49
  250.086400 14078.000000 411
  251.090600 2657.000000 78
  252.101700 4274.000000 125
  253.106500 950.000000 28
  270.112600 3130.000000 91
//