ACCESSION: MSBNK-Fiocruz-FIO00792
RECORD_TITLE: Plumericin; 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] CBA31_Plumericin_pos_20eV_1-5_01_1565.txt

CH$NAME: Plumericin
CH$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$LINK: CAS 77-16-7
CH$LINK: CHEMSPIDER 4444877
CH$LINK: KEGG C09796
CH$LINK: KNAPSACK C00003095
CH$LINK: NIKKAJI J152.076H
CH$LINK: PUBCHEM 11984
CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-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$SPLASH: splash10-004i-0960000000-1c0e6bf0730a0707bc9c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  95.048200 296.000000 13
  97.028300 2250.000000 98
  113.023400 780.000000 34
  115.039900 1915.000000 84
  119.049500 239.000000 10
  129.070200 371.000000 16
  131.086300 533.000000 23
  133.029100 884.000000 39
  139.039400 1223.000000 53
  141.070700 235.000000 10
  145.029000 4309.000000 188
  146.032200 373.000000 16
  147.044700 1182.000000 52
  157.065300 1599.000000 70
  158.070800 346.000000 15
  159.080700 760.000000 33
  161.060000 400.000000 17
  165.055000 2502.000000 109
  166.058700 229.000000 10
  169.065600 504.000000 22
  173.023600 991.000000 43
  175.075600 362.000000 16
  177.055000 22892.000000 999
  178.058200 2137.000000 93
  179.062400 230.000000 10
  185.059900 6271.000000 274
  186.063400 718.000000 31
  187.075400 1209.000000 53
  189.091200 573.000000 25
  195.044200 260.000000 11
  197.059700 459.000000 20
  199.039500 285.000000 12
  203.070200 2442.000000 107
  204.074000 259.000000 11
  205.049600 975.000000 43
  213.054600 8814.000000 385
  214.058000 1088.000000 47
  215.069400 614.000000 27
  217.085800 1385.000000 60
  227.070100 1213.000000 53
  228.074600 259.000000 11
  229.085800 590.000000 26
  231.065100 5830.000000 254
  232.068500 684.000000 30
  241.049500 4291.000000 187
  242.052800 627.000000 27
  245.080700 805.000000 35
  255.065500 366.000000 16
  259.060300 2986.000000 130
  260.063700 376.000000 16
  273.076100 6634.000000 290
  274.079100 888.000000 39
  291.086800 1196.000000 52
//