ACCESSION: MSBNK-Fiocruz-FIO00061
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
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_pos_50eV_CB000015.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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 169.064900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-2e61cf51b55f218dea78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  115.054500 4650.000000 538
  116.058400 468.000000 54
  127.055100 464.000000 54
  135.044300 609.000000 71
  141.070300 5980.000000 692
  142.073700 701.000000 81
  145.065000 703.000000 81
  151.055000 645.000000 75
  152.062000 537.000000 62
  155.049700 823.000000 95
  168.057000 1807.000000 209
  169.064900 8628.000000 999
  170.068200 915.000000 106
  173.059800 765.000000 89
  196.051700 489.000000 57
  197.059800 6504.000000 753
  198.063400 797.000000 92
  225.054600 2350.000000 272
//