ACCESSION: MSBNK-Fiocruz-FIO00793
RECORD_TITLE: Plumericin; 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] CBA31_Plumericin_pos_30eV_1-5_01_1566.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 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$SPLASH: splash10-054t-0920000000-fc5750c4215d7d2c9422
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  91.054100 149.000000 15
  95.048600 204.000000 20
  97.028200 2464.000000 247
  98.032600 180.000000 18
  105.070500 234.000000 23
  113.024100 969.000000 97
  115.040000 350.000000 35
  116.062300 127.000000 13
  117.034200 737.000000 74
  118.039900 120.000000 12
  119.049800 425.000000 43
  121.028800 164.000000 16
  128.062600 663.000000 66
  129.070400 2852.000000 286
  130.075100 414.000000 41
  131.086200 1149.000000 115
  133.028900 1221.000000 122
  134.033100 143.000000 14
  135.044400 125.000000 13
  139.039600 954.000000 96
  141.070100 939.000000 94
  142.075500 198.000000 20
  143.049900 256.000000 26
  144.057400 354.000000 35
  145.028900 9977.000000 999
  146.032200 798.000000 80
  147.044200 399.000000 40
  149.060400 131.000000 13
  150.031200 236.000000 24
  155.060500 264.000000 26
  156.058200 122.000000 12
  157.065200 6264.000000 627
  158.070500 885.000000 89
  159.080500 1103.000000 110
  161.059700 345.000000 35
  163.039400 180.000000 18
  165.054900 1809.000000 181
  166.058300 143.000000 14
  167.049400 290.000000 29
  168.056400 215.000000 22
  169.065000 844.000000 85
  170.069600 110.000000 11
  171.044400 367.000000 37
  173.023600 1796.000000 180
  174.028000 172.000000 17
  175.075400 542.000000 54
  177.054800 5947.000000 595
  178.058100 581.000000 58
  184.052000 190.000000 19
  185.059800 8917.000000 893
  186.063500 1100.000000 110
  187.074800 792.000000 79
  189.055000 347.000000 35
  195.044200 453.000000 45
  196.049000 105.000000 11
  197.059600 338.000000 34
  199.039100 374.000000 37
  201.054500 132.000000 13
  202.062300 490.000000 49
  203.069900 1982.000000 198
  204.073400 214.000000 21
  205.049600 662.000000 66
  213.054600 5317.000000 532
  214.058100 600.000000 60
  215.068000 102.000000 10
  217.085400 410.000000 41
  223.038700 247.000000 25
  227.069900 1039.000000 104
  228.075700 243.000000 24
  229.085400 207.000000 21
  231.065100 891.000000 89
  232.068500 126.000000 13
  241.049500 1048.000000 105
  242.052900 134.000000 13
  245.081400 264.000000 26
  255.065700 203.000000 20
  259.059900 142.000000 14
  273.076000 666.000000 67
//