ACCESSION: MSBNK-Fiocruz-FIO00219
RECORD_TITLE: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 85.027500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-1931000000-7d7c3db89e6b84bf53be
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
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//