ACCESSION: MSBNK-AAFC-AC000134
RECORD_TITLE: Emodin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Emodin
CH$NAME: Emodol
CH$NAME: 1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05281
CH$SMILES: CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
CH$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$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N
CH$LINK: CAS 518-82-1
CH$LINK: PUBCHEM CID:3220
CH$LINK: CHEMSPIDER 3107
CH$LINK: KNAPSACK C00000555
CH$LINK: COMPTOX DTXSID5025231

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.82
AC$CHROMATOGRAPHY: NAPS_RTI 1317
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 271.0589
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0595
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-00di-0090000000-92dfe519f93d6ed5dd49
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  197.0589 C13H9O2+ -4.1
  201.0538 C12H9O3+ -4.07
  229.0486 C13H9O4+ -4.05
  271.0589 C15H11O5+ -4.39
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  197.0597 245971.328125 44
  201.0546 504175.09375 92
  229.0495 1147640.75 211
  271.0601 5400638.5 999
//