ACCESSION: MSBNK-Fiocruz-FIO00794
RECORD_TITLE: Plumericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-5_01_1567.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 40 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$SPLASH: splash10-054k-0900000000-19d03ce9c63f6f14571d
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  89.037500 162.000000 18
  91.054100 420.000000 46
  95.010500 214.000000 23
  97.028100 2258.000000 245
  98.033000 132.000000 14
  103.053700 121.000000 13
  105.069900 324.000000 35
  113.023500 476.000000 52
  115.054300 1266.000000 137
  116.061500 506.000000 55
  117.033800 3050.000000 331
  118.038700 370.000000 40
  119.049400 419.000000 45
  121.028800 321.000000 35
  127.054000 211.000000 23
  128.062500 4779.000000 518
  129.070100 6628.000000 719
  130.075000 935.000000 101
  131.085600 800.000000 87
  132.056800 107.000000 12
  133.028800 1320.000000 143
  134.033200 154.000000 17
  135.043900 277.000000 30
  137.060000 134.000000 15
  139.040000 685.000000 74
  140.060500 121.000000 13
  141.070300 1570.000000 170
  142.075100 210.000000 23
  143.049400 438.000000 47
  144.056900 748.000000 81
  145.028800 9214.000000 999
  146.032400 764.000000 83
  147.080400 325.000000 35
  149.059600 162.000000 18
  150.031200 378.000000 41
  155.060700 2333.000000 253
  156.058500 359.000000 39
  157.065000 7075.000000 767
  158.070600 1160.000000 126
  159.079600 433.000000 47
  161.060000 272.000000 29
  162.031500 137.000000 15
  163.039100 271.000000 29
  165.054700 949.000000 103
  167.049200 617.000000 67
  168.055900 455.000000 49
  169.064500 533.000000 58
  170.068700 113.000000 12
  171.044200 577.000000 63
  173.023400 956.000000 104
  174.026900 103.000000 11
  175.075300 369.000000 40
  177.054600 1325.000000 144
  178.058000 139.000000 15
  184.051500 342.000000 37
  185.059600 4122.000000 447
  186.063700 519.000000 56
  187.074000 213.000000 23
  189.054400 212.000000 23
  195.043800 448.000000 49
  197.057500 106.000000 11
  199.039100 337.000000 37
  201.054600 183.000000 20
  202.062000 303.000000 33
  203.069700 426.000000 46
  205.049100 246.000000 27
  213.054000 1343.000000 146
  214.058100 195.000000 21
  227.070000 486.000000 53
  228.074700 101.000000 11
  231.065300 103.000000 11
  241.048800 146.000000 16
//