ACCESSION: MSBNK-AAFC-AC000070
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 245.0799
MS$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$SPLASH: splash10-0kus-0290000000-14883831a7db452428c6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0494 C6H7O1+ 2.67
  129.0697 C10H9+ -1.46
  151.0385 C8H7O3+ -3.09
  157.0641 C11H9O1+ -4.44
  160.0509 C10H8O2+ -6.14
  168.0568 C12H8O1+ -1.02
  171.0438 C11H7O2+ -1.5
  171.0804 C12H11O1+ -0.29
  173.0228 C10H5O3+ -2.97
  174.0672 C11H10O2+ -1.92
  175.0747 C11H11O2+ -3.77
  177.0542 C10H9O3+ -2.36
  184.0515 C12H8O2+ -2.08
  185.059 C12H9O2+ -3.83
  186.0672 C12H10O2+ -1.8
  189.0542 C11H9O3+ -2.21
  189.0903 C12H13O2+ -3.77
  195.0286 C9H7O5+ -0.95
  199.0387 C12H7O3+ -1.34
  199.0751 C13H11O2+ -1.31
  200.0459 C12H8O3+ -4.46
  202.0615 C12H10O3+ -4.67
  203.0696 C12H11O3+ -3.3
  205.0494 C11H9O4+ -0.62
  207.0648 C11H11O4+ -1.84
  212.0465 C13H8O3+ -1.38
  213.0537 C13H9O3+ -4.31
  214.0616 C13H10O3+ -3.94
  216.0409 C12H8O4+ -3.71
  217.0506 C12H9O4+ 4.94
  217.085 C13H13O3+ -4.25
  227.0328 C13H7O4+ -4.74
  227.0695 C14H11O3+ -3.39
  230.0567 C13H10O4+ -2.84
  231.0644 C13H11O4+ -3.38
  233.0434 C12H9O5+ -4.45
  241.0483 C14H9O4+ -5.09
  245.0448 C13H9O5+ 1.48
  245.0799 C14H13O4+ -3.8
  255.0643 C15H11O4+ -3.45
  257.0812 C15H13O4+ 1.43
  258.0511 C14H10O5+ -4.51
  259.0592 C14H11O5+ -3.44
  273.0745 C15H13O5+ -4.55
  283.0591 C16H11O5+ -3.5
  286.0474 C15H10O6+ 0.79
  301.0691 C16H13O6+ -5.15
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  95.0491 14685.9873046875 64
  129.0699 10783.251953125 47
  151.039 116642.484375 518
  157.0648 21228.515625 93
  160.0519 11172.7734375 48
  168.057 10803.1904296875 47
  171.0441 13835.0830078125 60
  171.0804 16487.6171875 72
  173.0233 12439.40625 54
  174.0675 20549.00390625 90
  175.0754 69734.671875 309
  177.0546 15819.984375 69
  184.0519 14426.2314453125 63
  185.0597 55629.8984375 246
  186.0675 21263.6953125 93
  189.0546 24278.818359375 107
  189.091 37301.44921875 165
  195.0288 10044.974609375 43
  199.039 14021.9130859375 61
  199.0754 48642.875 215
  200.0468 20852.697265625 91
  202.0624 25913.7890625 114
  203.0703 191096.9375 849
  205.0495 30552.859375 135
  207.0652 12684.65234375 55
  212.0468 15293.9873046875 67
  213.0546 53351.15234375 236
  214.0624 66291.09375 294
  216.0417 19804.216796875 87
  217.0495 52459.33203125 232
  217.0859 173742.296875 772
  227.0339 11351.63671875 49
  227.0703 119094.0234375 529
  230.0574 153443.890625 682
  231.0652 191231.84375 850
  233.0444 19568.02734375 86
  241.0495 33443.27734375 147
  245.0444 22559.69140625 99
  245.0808 224636.5625 999
  255.0652 85433.625 379
  257.0808 11823.98046875 51
  258.0523 27907.4375 123
  259.0601 158422.40625 704
  273.0757 112417.859375 499
  283.0601 35839.6640625 158
  286.0472 9977.2099609375 43
  301.0707 45130.35546875 199
//