ACCESSION: MSBNK-Fiocruz-FIO00796
RECORD_TITLE: Isoplumericin; 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] CBA32_Isoplumericin_pos_10eV_1-6_01_1545.txt

CH$NAME: Isoplumericin
CH$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$LINK: CAS 31298-76-7
CH$LINK: CHEMSPIDER 4444875
CH$LINK: KEGG C09787
CH$LINK: KNAPSACK C00003087
CH$LINK: NIKKAJI J907.073G
CH$LINK: PUBCHEM 11975
CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-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$SPLASH: splash10-0006-0390000000-8c561b5f596e4feed2c0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  95.049100 305.000000 16
  97.028500 200.000000 11
  115.039200 355.000000 19
  139.039500 2052.000000 111
  153.055100 296.000000 16
  165.054700 3410.000000 184
  166.058400 306.000000 16
  177.054600 5213.000000 281
  178.058400 520.000000 28
  205.086000 231.000000 12
  213.054500 413.000000 22
  215.070200 599.000000 32
  231.064900 911.000000 49
  241.049500 963.000000 52
  245.080400 296.000000 16
  259.060200 2973.000000 160
  260.063500 397.000000 21
  263.091200 1212.000000 65
  273.075800 4839.000000 261
  274.079100 624.000000 34
  291.086500 18534.000000 999
  292.089900 2620.000000 141
  293.092200 400.000000 22
//