MassBank Record: FIO00215



 Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //