ACCESSION: MSBNK-Fiocruz-FIO00791
RECORD_TITLE: Plumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2014.10.14)
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] CBA31_Plumericin_pos_10eV_1-5_01_1548.txt

CH$NAME: Plumericin
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.07904
CH$SMILES: COC(=O)C(=C4)[C@@]([H])(C=3)[C@]([H])([C@]([H])(O4)1)[C@](C3)(O2)[C@]([H])(C(=CC)C(=O)2)O1
CH$IUPAC: InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1
CH$LINK: CAS 77-16-7
CH$LINK: CHEMSPIDER 4444877
CH$LINK: KEGG C09796
CH$LINK: KNAPSACK C00003095
CH$LINK: NIKKAJI J152.076H
CH$LINK: PUBCHEM 11984
CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N

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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-002f-0390000000-34488b017f0b6a38cdd6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  97.028100 510.000000 11
  115.039500 1755.000000 38
  139.039600 1027.000000 22
  165.054900 1476.000000 32
  177.054900 26126.000000 567
  178.058100 2016.000000 44
  205.085900 639.000000 14
  213.054600 1338.000000 29
  217.085900 824.000000 18
  231.065200 4958.000000 108
  232.068600 601.000000 13
  241.049700 2798.000000 61
  245.080700 972.000000 21
  259.060200 8244.000000 179
  260.063600 1030.000000 22
  263.091600 908.000000 20
  273.076100 13340.000000 290
  274.079400 1711.000000 37
  291.086700 46021.000000 999
  292.090200 5490.000000 119
  293.092500 815.000000 18
//