ACCESSION: MSBNK-Fiocruz-FIO00215
RECORD_TITLE: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 535.326800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-0008090000-0a5114780d6ef5e9e37c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  85.028100 1396.000000 12
  117.054400 1697.000000 14
  129.054600 5050.000000 43
  161.080800 2867.000000 24
  339.232000 30659.000000 262
  340.235300 6484.000000 55
  357.242500 19857.000000 170
  358.246000 4263.000000 36
  375.253300 79376.000000 678
  376.256500 18007.000000 154
  377.259100 2477.000000 21
  467.279300 2658.000000 23
  485.289800 2283.000000 19
  499.305400 3485.000000 30
  517.316100 12060.000000 103
  518.319100 3531.000000 30
  535.326800 116976.000000 999
  536.330100 35043.000000 299
  537.332900 7206.000000 62
//