ACCESSION: MSBNK-AAFC-AC000141
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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 Reference Standard (Level 1)

CH$NAME: Fusarenone-X
CH$NAME: (3beta,4alpha,7alpha)-3,7,15-Trihydroxy-8-oxo-12,13-epoxytrichothec-9-en-4-yl acetate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₂₂O₈
CH$EXACT_MASS: 354.13145
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1
CH$LINK: INCHIKEY XGCUCFKWVIWWNW-CAYGJDLQSA-N
CH$LINK: CAS 23255-69-8
CH$LINK: PUBCHEM CID:304599
CH$LINK: CHEMSPIDER 269377
CH$LINK: KNAPSACK C00012634

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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$CHROMATOGRAPHY: NAPS_RTI 576
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 247.0953
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1382
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$SPLASH: splash10-056r-0591000000-913076564d29e410d3f0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0286 C4H5O2+ 2.31
  99.0441 C5H7O2+ 0.44
  109.0648 C7H9O1+ 0.02
  123.0437 C7H7O2+ -2.89
  125.0593 C7H9O2+ -3.26
  137.0591 C8H9O2+ -4.44
  141.0538 C7H9O3+ -5.8
  147.0797 C10H11O1+ -5.1
  149.0591 C9H9O2+ -4.08
  153.0539 C8H9O3+ -4.69
  159.0797 C11H11O1+ -4.71
  161.059 C10H9O2+ -4.4
  163.0745 C10H11O2+ -5.27
  165.0902 C10H13O2+ -4.92
  171.0796 C12H11O1+ -4.97
  173.0952 C12H13O1+ -5.21
  175.0745 C11H11O2+ -4.91
  177.0901 C11H13O2+ -5.15
  179.0694 C10H11O3+ -4.86
  185.0952 C13H13O1+ -4.87
  187.0744 C12H11O2+ -5.13
  189.0901 C12H13O2+ -4.82
  191.0694 C11H11O3+ -4.55
  191.1054 C12H15O2+ -6.61
  193.0851 C11H13O3+ -4.26
  199.0746 C13H11O2+ -3.82
  201.0901 C13H13O2+ -4.54
  203.1057 C13H15O2+ -4.75
  205.085 C12H13O3+ -4.5
  207.1006 C12H15O3+ -4.7
  209.0798 C11H13O4+ -4.94
  211.0748 C14H11O2+ -2.65
  213.0901 C14H13O2+ -4.28
  217.0849 C13H13O3+ -4.71
  219.1005 C13H15O3+ -4.9
  223.0954 C12H15O4+ -4.86
  229.0848 C14H13O3+ -4.9
  231.1005 C14H15O3+ -4.65
  233.0795 C13H13O4+ -5.71
  235.0954 C13H15O4+ -4.61
  241.0848 C15H13O3+ -4.65
  247.0953 C14H15O4+ -4.79
  249.1107 C14H17O4+ -5.76
  259.0953 C15H15O4+ -4.57
  277.1058 C15H17O5+ -4.5
  289.1055 C16H17O5+ -5.35
  295.1163 C15H19O6+ -4.43
  307.1158 C16H19O6+ -5.89
  313.1262 C15H21O7+ -6.29
  319.1158 C17H19O6+ -5.67
  337.1265 C17H21O7+ -4.95
  355.137 C17H23O8+ -4.88
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  85.0284 2771480.75 39
  99.0441 15373063.0 224
  109.0648 2720759.25 38
  123.0441 6679869.5 96
  125.0597 8343643.0 121
  137.0597 44489328.0 650
  141.0546 2192235.75 31
  147.0804 5458798.5 78
  149.0597 3693189.5 53
  153.0546 8091216.0 117
  159.0804 4292474.0 61
  161.0597 4983797.0 71
  163.0754 9263155.0 134
  165.091 14298986.0 208
  171.0804 3580228.25 51
  173.0961 3560201.75 51
  175.0754 49273832.0 720
  177.091 19161048.0 279
  179.0703 4551647.5 65
  185.0961 5282540.0 76
  187.0754 5477142.5 79
  189.091 13040447.0 189
  191.0703 12136335.0 176
  191.1067 2421373.5 34
  193.0859 9976473.0 145
  199.0754 2767769.75 39
  201.091 22493672.0 328
  203.1067 6307715.5 91
  205.0859 47725976.0 697
  207.1016 2389389.5 33
  209.0808 2490454.5 35
  211.0754 2455156.5 34
  213.091 10568641.0 153
  217.0859 25342248.0 370
  219.1016 14358931.0 209
  223.0965 15783229.0 230
  229.0859 58625028.0 857
  231.1016 15873550.0 231
  233.0808 2215076.75 31
  235.0965 4759761.0 68
  241.0859 4384140.5 63
  247.0965 68295672.0 999
  249.1121 3286717.75 47
  259.0965 21522554.0 314
  277.107 31843228.0 465
  289.107 2741351.5 39
  295.1176 13546838.0 197
  307.1176 2446212.5 34
  313.1282 4188492.0 60
  319.1176 2740304.0 39
  337.1282 22830018.0 333
  355.1387 22971336.0 335
//