ACCESSION: MSBNK-Fiocruz-FIO00217
RECORD_TITLE: Neriifolin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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 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$FOCUSED_ION: BASE_PEAK 339.232400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052r-0319000000-c659eced528e1da260e9
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  85.028000 6902.000000 145
  87.043800 899.000000 19
  99.044300 4811.000000 101
  107.085600 662.000000 14
  111.044400 2255.000000 47
  117.055000 1897.000000 40
  121.101600 1585.000000 33
  125.060100 526.000000 11
  129.054900 5758.000000 121
  133.101400 740.000000 16
  135.117100 3762.000000 79
  143.070500 6309.000000 132
  145.101300 710.000000 15
  147.117200 925.000000 19
  149.132600 647.000000 14
  151.112100 932.000000 20
  153.054700 759.000000 16
  159.117100 934.000000 20
  161.081200 6653.000000 139
  185.132600 950.000000 20
  187.148300 1395.000000 29
  189.164000 525.000000 11
  201.164100 749.000000 16
  203.106700 481.000000 10
  205.122400 1834.000000 38
  207.138200 669.000000 14
  213.163900 511.000000 11
  215.179300 681.000000 14
  217.122600 552.000000 12
  229.122400 773.000000 16
  231.138200 4638.000000 97
  232.141600 686.000000 14
  243.137900 904.000000 19
  245.153900 722.000000 15
  255.210900 496.000000 10
  257.153800 2098.000000 44
  279.211000 1312.000000 27
  283.169600 647.000000 14
  293.226700 3716.000000 78
  294.230200 781.000000 16
  295.241600 598.000000 13
  303.211000 483.000000 10
  311.237400 2259.000000 47
  312.240600 510.000000 11
  321.221700 4755.000000 100
  322.225200 1086.000000 23
  337.216500 685.000000 14
  339.232400 47674.000000 999
  340.235800 10233.000000 214
  341.238600 1335.000000 28
  357.243000 26608.000000 558
  358.246300 5731.000000 120
  359.249000 770.000000 16
  375.253500 9279.000000 194
  376.256800 2119.000000 44
  449.268900 488.000000 10
  467.279300 590.000000 12
  485.289900 627.000000 13
  499.305800 726.000000 15
  517.316200 1461.000000 31
//