ACCESSION: MSBNK-Fiocruz-FIO00875
RECORD_TITLE: Lycorine-monoacetate; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$SPLASH: splash10-00gj-0940000000-d161d4ce6b83c998fb3f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  110.059500 2413.000000 186
  111.067200 2076.000000 160
  119.048700 1777.000000 137
  131.048800 1726.000000 133
  134.059700 12976.000000 999
  135.043800 1869.000000 144
  136.051000 608.000000 47
  143.048800 737.000000 57
  145.064400 678.000000 52
  147.043900 12197.000000 939
  148.047200 1126.000000 87
  149.059400 1521.000000 117
  155.085400 778.000000 60
  159.043900 6955.000000 535
  160.049100 790.000000 61
  161.059500 2394.000000 184
  167.085400 1165.000000 90
  169.064600 624.000000 48
  173.059500 1808.000000 139
  175.039100 3178.000000 245
  177.054600 8248.000000 635
  178.058100 1001.000000 77
  183.080200 1194.000000 92
  184.112000 636.000000 49
  185.060000 779.000000 60
  187.039100 911.000000 70
  189.054800 659.000000 51
  194.096400 4860.000000 374
  195.080500 1193.000000 92
  199.075200 2159.000000 166
  211.075100 1096.000000 84
  212.107000 2098.000000 162
  213.090800 1080.000000 83
  222.091400 6931.000000 534
  223.095500 1140.000000 88
  225.079900 1356.000000 104
  226.085900 1211.000000 93
  227.093000 826.000000 64
  240.102000 2394.000000 184
  241.086100 884.000000 68
  242.117400 1944.000000 150
  250.086100 2178.000000 168
  252.101700 3217.000000 248
  253.107000 855.000000 66
  255.088900 742.000000 57
  268.096500 595.000000 46
  270.112600 8291.000000 638
  271.115600 1503.000000 116
  330.133100 1925.000000 148
//