ACCESSION: MSBNK-Fiocruz-FIO00797
RECORD_TITLE: Isoplumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-6_01_1569.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 20 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$SPLASH: splash10-017r-0960000000-8f2920921c0fe4ef4605
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  95.048900 1260.000000 122
  97.028100 921.000000 89
  115.039800 513.000000 50
  121.028600 339.000000 33
  129.070300 214.000000 21
  131.086700 185.000000 18
  133.028700 3247.000000 315
  134.032400 406.000000 39
  139.039200 5657.000000 550
  140.043100 402.000000 39
  141.069500 189.000000 18
  145.028300 1101.000000 107
  147.043800 200.000000 19
  153.054800 299.000000 29
  157.065400 618.000000 60
  159.081000 490.000000 48
  161.060300 517.000000 50
  165.054500 10283.000000 999
  166.058100 842.000000 82
  169.064800 401.000000 39
  171.044200 217.000000 21
  173.059000 1160.000000 113
  177.054400 6058.000000 589
  178.058200 586.000000 57
  185.059200 2042.000000 198
  186.063000 228.000000 22
  187.075000 625.000000 61
  189.054600 668.000000 65
  197.059000 352.000000 34
  199.038200 1288.000000 125
  203.069400 1017.000000 99
  205.048800 313.000000 30
  213.054200 4087.000000 397
  214.058000 592.000000 58
  215.069600 1909.000000 185
  216.073100 254.000000 25
  217.085700 500.000000 49
  227.068800 204.000000 20
  231.064700 2943.000000 286
  232.068300 398.000000 39
  241.049100 4106.000000 399
  242.051800 479.000000 47
  245.079900 624.000000 61
  255.064100 167.000000 16
  259.059700 3849.000000 374
  260.062300 517.000000 50
  263.090600 625.000000 61
  273.075200 2624.000000 255
  274.078100 267.000000 26
  291.086100 981.000000 95
  292.089200 160.000000 16
//