ACCESSION: MSBNK-Fiocruz-FIO00795
RECORD_TITLE: Plumericin; 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] CBA31_Plumericin_pos_50eV_1-5_01_1568.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 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$SPLASH: splash10-004i-0900000000-bfe7a15f6c92e6517a42
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  89.037500 396.000000 47
  91.053800 464.000000 55
  95.046600 172.000000 20
  97.028300 972.000000 115
  103.054500 190.000000 23
  105.035100 275.000000 33
  113.023700 161.000000 19
  115.054600 2085.000000 247
  116.061100 708.000000 84
  117.033900 2611.000000 309
  118.038900 394.000000 47
  119.048700 177.000000 21
  121.028800 215.000000 25
  127.054400 635.000000 75
  128.062500 8429.000000 999
  129.069800 4036.000000 478
  130.075200 585.000000 69
  131.049700 361.000000 43
  133.028600 599.000000 71
  135.044300 181.000000 21
  139.054600 914.000000 108
  140.060800 186.000000 22
  141.070100 759.000000 90
  142.041700 214.000000 25
  143.049700 323.000000 38
  144.057200 534.000000 63
  145.028900 2931.000000 347
  146.032500 213.000000 25
  149.023400 169.000000 20
  150.031100 362.000000 43
  155.060700 3675.000000 436
  156.059600 408.000000 48
  157.065100 2410.000000 286
  158.071000 425.000000 50
  159.044200 142.000000 17
  162.031400 195.000000 23
  163.039400 119.000000 14
  165.054400 179.000000 21
  167.049200 358.000000 42
  168.056900 279.000000 33
  169.064100 150.000000 18
  170.035700 115.000000 14
  171.043600 323.000000 38
  173.023800 226.000000 27
  177.054200 138.000000 16
  184.050600 160.000000 19
  185.059400 710.000000 84
  186.063300 105.000000 12
  195.044400 178.000000 21
  201.054300 136.000000 16
  213.054000 324.000000 38
//