ACCESSION: MSBNK-Fiocruz-FIO00874
RECORD_TITLE: Lycorine-monoacetate; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 30 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$SPLASH: splash10-001i-0796000000-6b30801cb3d5ad34d830
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  110.059500 2802.000000 66
  111.067000 1430.000000 34
  131.049000 870.000000 21
  134.059800 15700.000000 371
  135.043700 1680.000000 40
  140.070500 476.000000 11
  147.043800 3683.000000 87
  149.059500 890.000000 21
  159.044000 4592.000000 109
  160.049200 485.000000 11
  161.059600 2880.000000 68
  173.059700 1670.000000 39
  175.039100 2562.000000 61
  177.054600 14119.000000 334
  178.058200 1331.000000 31
  183.080400 527.000000 12
  185.059400 612.000000 14
  187.038800 653.000000 15
  189.054800 822.000000 19
  191.070300 810.000000 19
  194.096500 2319.000000 55
  195.080700 934.000000 22
  199.075500 2305.000000 54
  201.054500 784.000000 19
  211.075600 1086.000000 26
  212.107100 1036.000000 24
  213.090900 1348.000000 32
  219.064900 923.000000 22
  222.091300 8104.000000 192
  223.094700 1357.000000 32
  225.090600 2556.000000 60
  226.087300 1030.000000 24
  227.092600 508.000000 12
  228.101600 1068.000000 25
  240.101900 2072.000000 49
  241.085900 2133.000000 50
  242.117300 3058.000000 72
  243.120500 531.000000 13
  250.086100 2010.000000 48
  252.101900 11320.000000 268
  253.105900 1932.000000 46
  255.088600 496.000000 12
  268.096600 1063.000000 25
  270.112500 23996.000000 567
  271.115800 3973.000000 94
  288.123100 2077.000000 49
  330.133700 42256.000000 999
  331.136900 7392.000000 175
  332.139500 1127.000000 27
//