ACCESSION: MSBNK-AAFC-AC000069
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 245.08
MS$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$SPLASH: splash10-0pi1-0091000000-3358e548df52b259fdcc
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  151.0385 C8H7O3+ -3.09
  203.0696 C12H11O3+ -3.3
  205.0484 C11H9O4+ -5.5
  217.0495 C12H9O4+ -0.13
  217.0849 C13H13O3+ -4.71
  227.0694 C14H11O3+ -3.83
  230.0562 C13H10O4+ -5.02
  231.0645 C13H11O4+ -2.94
  233.0437 C12H9O5+ -3.17
  245.0443 C13H9O5+ -0.56
  245.08 C14H13O4+ -3.39
  255.0642 C15H11O4+ -3.84
  257.0798 C15H13O4+ -4.01
  259.0593 C14H11O5+ -3.05
  273.0748 C15H13O5+ -3.45
  283.0594 C16H11O5+ -2.44
  301.0697 C16H13O6+ -3.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  151.039 50957.2421875 88
  203.0703 50084.734375 86
  205.0495 23505.421875 40
  217.0495 24878.927734375 42
  217.0859 96640.859375 168
  227.0703 45011.63671875 78
  230.0574 66644.7109375 116
  231.0652 181201.109375 317
  233.0444 38083.1875 65
  245.0444 45084.0390625 78
  245.0808 569322.75 999
  255.0652 111125.671875 194
  257.0808 68617.8515625 119
  259.0601 489976.625 859
  273.0757 517086.3125 907
  283.0601 79094.765625 137
  301.0707 414065.78125 726
//