ACCESSION: MSBNK-Fiocruz-FIO00064
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 269.046200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-7b8f9b479ca718fde6ee
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  181.066100 341.000000 17
  197.061100 419.000000 20
  210.032300 240.000000 12
  225.056100 6589.000000 321
  226.059200 1051.000000 51
  227.035600 469.000000 23
  241.051100 2560.000000 125
  242.054100 322.000000 16
  269.046200 20534.000000 999
  270.049400 3415.000000 166
  271.052100 505.000000 25
//