ACCESSION: MSBNK-Fiocruz-FIO00065
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
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] CB029_Emodin_neg_40eV_000008.txt

CH$NAME: Emodin
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
CH$LINK: CAS 518-82-1
CH$LINK: CHEBI 42223
CH$LINK: KEGG C10343
CH$LINK: KNAPSACK C00000555
CH$LINK: NIKKAJI J6.587K
CH$LINK: PUBCHEM 12529
CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5025231

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 225.055700
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0290000000-88fa3da245399884b6bc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  153.070600 261.000000 36
  154.041800 103.000000 14
  157.065700 135.000000 19
  169.065800 286.000000 40
  171.044900 390.000000 54
  179.049800 296.000000 41
  180.058000 608.000000 85
  181.065700 875.000000 122
  182.037400 885.000000 123
  183.042500 146.000000 20
  185.060900 791.000000 110
  195.045300 278.000000 39
  196.052800 508.000000 71
  197.060800 1786.000000 248
  198.064000 252.000000 35
  199.040500 212.000000 29
  201.055300 123.000000 17
  207.045100 218.000000 30
  210.032300 1032.000000 144
  211.035900 148.000000 21
  213.055600 980.000000 136
  214.059000 142.000000 20
  223.040400 104.000000 14
  224.047800 1207.000000 168
  225.055700 7180.000000 999
  226.059100 1180.000000 164
  227.035100 995.000000 138
  228.040000 164.000000 23
  240.042600 1038.000000 144
  241.050600 3562.000000 496
  242.054000 570.000000 79
  269.045600 4130.000000 575
  270.049200 666.000000 93
  271.051100 105.000000 15
//