ACCESSION: MSBNK-Fiocruz-FIO00798
RECORD_TITLE: Isoplumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-6_01_1570.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 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$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$SPLASH: splash10-00lj-0910000000-23c074c56f94182fca7b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  95.048300 875.000000 105
  97.028300 1155.000000 139
  115.041300 306.000000 37
  117.071100 324.000000 39
  121.029300 807.000000 97
  128.062600 286.000000 34
  129.069900 883.000000 106
  131.086700 537.000000 65
  133.029000 5655.000000 679
  134.033100 507.000000 61
  135.044800 316.000000 38
  137.060300 295.000000 35
  139.039700 4240.000000 509
  141.070400 530.000000 64
  145.028800 3036.000000 365
  150.031500 1039.000000 125
  157.065300 2246.000000 270
  158.071500 342.000000 41
  159.080600 604.000000 73
  161.059900 501.000000 60
  165.054900 8315.000000 999
  166.058400 691.000000 83
  169.065000 602.000000 72
  171.044800 875.000000 105
  173.059900 1875.000000 225
  175.075900 430.000000 52
  177.054900 2138.000000 257
  185.059800 4095.000000 492
  186.063800 607.000000 73
  187.074400 580.000000 70
  189.054800 522.000000 63
  197.059500 342.000000 41
  199.038600 1615.000000 194
  203.070100 1089.000000 131
  213.054500 3689.000000 443
  214.059200 526.000000 63
  215.069900 444.000000 53
  217.049700 354.000000 43
  227.070300 364.000000 44
  231.064600 1038.000000 125
  241.049300 1331.000000 160
  259.061200 432.000000 52
  273.076300 300.000000 36
//