ACCESSION: MSBNK-AAFC-AC000068
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 273.0747
MS$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$SPLASH: splash10-0pi1-0092000000-81fd8dfb305f7c23c260
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  151.0384 C8H7O3+ -3.75
  203.0696 C12H11O3+ -3.3
  217.0852 C13H13O3+ -3.33
  227.0695 C14H11O3+ -3.39
  230.0566 C13H10O4+ -3.28
  231.0643 C13H11O4+ -3.81
  233.0433 C12H9O5+ -4.88
  245.044 C13H9O5+ -1.79
  245.0799 C14H13O4+ -3.8
  255.0642 C15H11O4+ -3.84
  257.0797 C15H13O4+ -4.4
  259.0592 C14H11O5+ -3.44
  263.0547 C13H11O6+ -1.14
  273.0747 C15H13O5+ -3.82
  283.0594 C16H11O5+ -2.44
  301.0697 C16H13O6+ -3.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  151.039 35179.21875 37
  203.0703 48795.1640625 52
  217.0859 51332.80859375 55
  227.0703 35499.8125 37
  230.0574 55111.60546875 59
  231.0652 150139.875 163
  233.0444 45682.23046875 48
  245.0444 61934.8828125 66
  245.0808 677486.875 740
  255.0652 128348.7578125 139
  257.0808 93469.0 101
  259.0601 754894.6875 824
  263.055 30663.5625 32
  273.0757 914123.75 999
  283.0601 95686.296875 103
  301.0707 767874.0 839
//