ACCESSION: MSBNK-Fiocruz-FIO00066
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV_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 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$FOCUSED_ION: BASE_PEAK 240.043000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-009e-0960000000-93c437b387d3e1aa7d90
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  105.035000 324.000000 181
  115.055500 142.000000 79
  139.055100 170.000000 95
  143.050100 144.000000 80
  152.062800 140.000000 78
  153.070800 271.000000 151
  154.042400 314.000000 175
  155.049700 102.000000 57
  157.065800 431.000000 240
  167.050400 194.000000 108
  168.057200 229.000000 128
  169.065700 203.000000 113
  171.045100 1022.000000 569
  172.051000 128.000000 71
  173.059900 147.000000 82
  175.039900 127.000000 71
  179.050200 288.000000 160
  180.058000 576.000000 321
  181.065600 422.000000 235
  182.037400 1567.000000 873
  183.042000 250.000000 139
  184.052200 141.000000 79
  185.060800 1758.000000 979
  186.064400 221.000000 123
  195.045200 1120.000000 624
  196.052700 932.000000 519
  197.060500 1107.000000 617
  198.063800 168.000000 94
  199.039900 372.000000 207
  207.044600 109.000000 61
  210.032600 466.000000 260
  212.047700 268.000000 149
  213.055700 878.000000 489
  214.059400 116.000000 65
  223.040300 182.000000 101
  224.048100 1116.000000 622
  225.055700 1682.000000 937
  226.058900 195.000000 109
  227.034800 447.000000 249
  228.040000 101.000000 56
  240.043000 1793.000000 999
  241.050300 1225.000000 683
  242.053100 173.000000 96
  269.046200 264.000000 147
//