ACCESSION: MSBNK-Fiocruz-FIO00216
RECORD_TITLE: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB071_Neriifolin_pos_20eV_CB000031.txt

CH$NAME: Neriifolin
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₃₀H₄₆O₈
CH$EXACT_MASS: 534.31927
CH$SMILES: CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
CH$IUPAC: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
CH$LINK: CAS 466-07-9
CH$LINK: CHEBI 7522
CH$LINK: KEGG C08876
CH$LINK: KNAPSACK C00003632
CH$LINK: NIKKAJI J12.074J
CH$LINK: PUBCHEM 11069
CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N
CH$LINK: COMPTOX DTXSID40881390

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 20 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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 339.232300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-0109000000-e89726ae8e0b9efd39ea
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  85.028300 8610.000000 126
  87.044000 930.000000 14
  99.044200 4159.000000 61
  111.044300 1546.000000 23
  117.055000 4179.000000 61
  129.054900 10035.000000 147
  135.117200 2312.000000 34
  143.070600 4810.000000 71
  161.081100 8246.000000 121
  205.122500 901.000000 13
  231.137800 3772.000000 55
  257.153800 831.000000 12
  293.226300 1647.000000 24
  311.237200 1901.000000 28
  321.221500 2419.000000 36
  339.232300 68067.000000 999
  340.235500 14888.000000 219
  341.238700 1777.000000 26
  357.242800 33338.000000 489
  358.246300 7029.000000 103
  359.249000 970.000000 14
  375.253600 60480.000000 888
  376.256800 13694.000000 201
  377.259300 1849.000000 27
  449.269200 799.000000 12
  467.279800 1683.000000 25
  485.290200 1757.000000 26
  499.305900 4315.000000 63
  500.309500 1302.000000 19
  517.316500 6849.000000 101
  518.319800 1921.000000 28
  535.327000 3387.000000 50
  536.330100 1101.000000 16
//