ACCESSION: MSBNK-Fiocruz-FIO00799
RECORD_TITLE: Isoplumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-6_01_1571.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 40 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$SPLASH: splash10-05qj-0900000000-3b70fb4ec946b0fcda89
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  95.049000 790.000000 162
  97.028300 640.000000 132
  105.033900 722.000000 148
  109.065300 203.000000 42
  113.023700 210.000000 43
  115.054000 878.000000 180
  116.060400 225.000000 46
  117.033700 764.000000 157
  121.028500 922.000000 189
  122.033500 198.000000 41
  128.062100 1517.000000 312
  129.069700 2033.000000 418
  130.074300 324.000000 67
  131.085700 453.000000 93
  133.028600 4861.000000 999
  134.033300 538.000000 111
  135.044000 350.000000 72
  137.060100 328.000000 67
  139.039400 2393.000000 492
  140.044100 211.000000 43
  141.069900 740.000000 152
  143.049200 534.000000 110
  144.056500 465.000000 96
  145.028600 2894.000000 595
  146.032900 313.000000 64
  149.023400 570.000000 117
  150.031000 2035.000000 418
  151.035100 269.000000 55
  155.060600 878.000000 180
  157.064700 2544.000000 523
  158.070200 362.000000 74
  159.079800 295.000000 61
  161.060000 285.000000 59
  165.054600 3272.000000 672
  166.058000 278.000000 57
  167.048900 223.000000 46
  168.057100 210.000000 43
  169.065100 385.000000 79
  171.043500 1226.000000 252
  173.059600 934.000000 192
  177.054400 484.000000 99
  185.059200 2462.000000 506
  186.063100 438.000000 90
  189.054000 322.000000 66
  195.043500 221.000000 45
  199.038300 1089.000000 224
  203.068400 271.000000 56
  213.054300 1132.000000 233
  241.048900 274.000000 56
//