ACCESSION: MSBNK-Fiocruz-FIO00869
RECORD_TITLE: Lycorine; 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] CBA60_Lycorine_pos_30eV.txt

CH$NAME: Lycorine
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C₁₆H₁₇NO₄
CH$EXACT_MASS: 287.11576
CH$SMILES: O[C@@H](C=5)[C@@H](O)[C@@]([H])(c21)[C@@]([H])(C45)N(CC4)Cc(cc(O3)c(OC3)c2)1
CH$IUPAC: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
CH$LINK: KEGG C08532
CH$LINK: INCHIKEY XGVJWXAYKUHDOO-DANNLKNASA-N
CH$LINK: COMPTOX DTXSID60197208

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$SPLASH: splash10-000b-0960000000-0818d77bd181645aa1ee
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  111.067100 860.000000 14
  112.075000 3635.000000 60
  119.048600 9184.000000 151
  124.075300 2703.000000 44
  134.059600 2106.000000 35
  135.043700 1385.000000 23
  147.043900 60698.000000 999
  148.047300 5974.000000 98
  149.059300 2118.000000 35
  152.070300 748.000000 12
  165.054600 948.000000 16
  173.059400 807.000000 13
  175.039200 692.000000 11
  177.054600 25938.000000 427
  178.058000 2640.000000 43
  188.070400 711.000000 12
  194.096400 1840.000000 30
  199.075200 1206.000000 20
  212.107200 1498.000000 25
  213.090800 627.000000 10
  222.091300 4361.000000 72
  223.095400 642.000000 11
  225.088900 653.000000 11
  228.101500 671.000000 11
  240.101800 2237.000000 37
  241.086100 815.000000 13
  242.117700 2283.000000 38
  250.086100 758.000000 12
  252.101900 4384.000000 72
  270.112500 14732.000000 242
  271.115700 2184.000000 36
  286.107200 706.000000 12
  288.123100 38817.000000 639
  289.126200 7139.000000 117
  290.128800 808.000000 13
//