ACCESSION: MSBNK-AAFC-AC000067
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Altersolanol A
CH$NAME: (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₁₆O₈
CH$EXACT_MASS: 336.0845
CH$SMILES: C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O
CH$IUPAC: InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
CH$LINK: INCHIKEY VSMBLBOUQJNJIL-JJXSEGSLSA-N
CH$LINK: CAS 22268-16-2
CH$LINK: PUBCHEM CID:89644
CH$LINK: CHEMSPIDER 80909
CH$LINK: KNAPSACK C00002791
CH$LINK: COMPTOX DTXSID10891800

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.52
AC$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 301.0695
MS$FOCUSED_ION: PRECURSOR_M/Z 337.0912
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$SPLASH: splash10-0uk9-0095000000-59fccf7890b53f6bf1a5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.0798 C14H13O4+ -4.21
  255.0645 C15H11O4+ -2.67
  257.0795 C15H13O4+ -5.18
  259.0591 C14H11O5+ -3.82
  273.0746 C15H13O5+ -4.18
  283.0593 C16H11O5+ -2.79
  291.0853 C15H15O6+ -3.45
  301.0695 C16H13O6+ -3.83
  319.0799 C16H15O7+ -4.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  245.0808 296328.0 204
  255.0652 49091.1484375 33
  257.0808 107594.0625 73
  259.0601 597264.4375 414
  273.0757 1250194.75 867
  283.0601 50196.41796875 33
  291.0863 144416.265625 99
  301.0707 1438891.5 999
  319.0812 92828.6953125 63
//