ACCESSION: MSBNK-Fiocruz-FIO00800
RECORD_TITLE: Isoplumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-6_01_1572.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 50 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$SPLASH: splash10-05rr-0900000000-83f4bac19f9fdc4fe802
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  91.054400 407.000000 126
  94.040800 367.000000 114
  95.049500 488.000000 151
  97.028200 414.000000 128
  105.034300 866.000000 268
  107.049400 174.000000 54
  111.045200 190.000000 59
  115.054900 1750.000000 542
  116.060300 534.000000 165
  117.033600 1102.000000 341
  121.028700 760.000000 235
  122.035200 206.000000 64
  127.054600 306.000000 95
  128.062300 3226.000000 999
  129.069700 1369.000000 424
  130.075800 213.000000 66
  131.050200 306.000000 95
  133.029000 2603.000000 806
  134.034500 398.000000 123
  135.044800 261.000000 81
  137.060300 158.000000 49
  139.039900 969.000000 300
  141.069900 541.000000 168
  143.049500 428.000000 133
  144.057000 345.000000 107
  145.028900 1119.000000 347
  146.034500 184.000000 57
  149.024000 722.000000 224
  150.031500 1214.000000 376
  151.035800 158.000000 49
  155.060800 1692.000000 524
  156.059500 273.000000 85
  157.065400 1303.000000 404
  158.069900 183.000000 57
  163.039400 164.000000 51
  165.054500 713.000000 221
  167.049700 166.000000 51
  168.057700 273.000000 85
  169.064900 182.000000 56
  171.044100 1038.000000 321
  173.060100 386.000000 120
  185.059600 742.000000 230
  199.038300 275.000000 85
  213.054800 262.000000 81
//