ACCESSION: MSBNK-Fiocruz-FIO00876
RECORD_TITLE: Lycorine-monoacetate; 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] CBA61_Lycorine-1Ac_pos_50eV.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 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$SPLASH: splash10-000t-0910000000-8f3a6d31e272d1adb092
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  98.060100 609.000000 39
  110.059800 1480.000000 96
  111.067300 2168.000000 140
  115.053900 854.000000 55
  119.048800 6296.000000 407
  131.049000 1989.000000 129
  134.059900 8884.000000 574
  135.044100 1869.000000 121
  136.050900 667.000000 43
  141.069700 1316.000000 85
  143.049200 1009.000000 65
  147.044100 15460.000000 999
  148.047600 1739.000000 112
  149.059800 1990.000000 129
  152.062200 867.000000 56
  153.069500 727.000000 47
  155.085600 1192.000000 77
  159.044100 6471.000000 418
  160.049400 799.000000 52
  161.059400 1199.000000 77
  165.069900 1363.000000 88
  167.085700 1873.000000 121
  169.064900 991.000000 64
  173.059900 1309.000000 85
  175.039300 2958.000000 191
  177.055000 2186.000000 141
  183.080200 1106.000000 71
  184.112300 853.000000 55
  185.059900 866.000000 56
  193.088500 1310.000000 85
  194.096600 4519.000000 292
  195.080500 973.000000 63
  197.083300 1079.000000 70
  199.075700 1021.000000 66
  212.107300 2093.000000 135
  222.091800 3081.000000 199
  223.096900 694.000000 45
  225.078500 1791.000000 116
  226.086300 1823.000000 118
  227.093100 775.000000 50
  238.086200 883.000000 57
  240.102400 1195.000000 77
  250.086400 1612.000000 104
  252.102400 708.000000 46
  270.112800 1578.000000 102
//