ACCESSION: MSBNK-AAFC-AC000143
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 35; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$CHROMATOGRAPHY: NAPS_RTI 576
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 137.0591
MS$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$SPLASH: splash10-004r-0930000000-900daeb226eca52e4aed
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0339 C4H5O1+ 5.88
  71.0496 C4H7O1+ 6.39
  79.0545 C6H7+ 3.34
  83.0493 C5H7O1+ 1.85
  85.0287 C4H5O2+ 3.48
  95.0492 C6H7O1+ 0.57
  97.0649 C6H9O1+ 1.05
  99.0441 C5H7O2+ 0.44
  107.049 C7H7O1+ -1.36
  109.0647 C7H9O1+ -0.9
  119.0852 C9H11+ -2.86
  121.0643 C8H9O1+ -4.11
  123.0437 C7H7O2+ -2.89
  125.0593 C7H9O2+ -3.26
  131.085 C10H11+ -4.12
  135.08 C9H11O1+ -3.33
  137.0591 C8H9O2+ -4.44
  141.0539 C7H9O3+ -5.09
  143.0849 C11H11+ -4.47
  145.064 C10H9O1+ -5.5
  145.1006 C11H13+ -4.08
  147.0797 C10H11O1+ -5.1
  149.059 C9H9O2+ -4.75
  149.0956 C10H13O1+ -3.37
  151.0384 C8H7O3+ -3.75
  151.0745 C9H11O2+ -5.69
  153.0539 C8H9O3+ -4.69
  155.0848 C12H11+ -4.77
  157.1002 C12H13+ -6.31
  159.0796 C11H11O1+ -5.34
  161.0589 C10H9O2+ -5.02
  161.0953 C11H13O1+ -4.98
  163.0745 C10H11O2+ -5.27
  165.0902 C10H13O2+ -4.92
  171.0795 C12H11O1+ -5.55
  173.0952 C12H13O1+ -5.21
  175.0745 C11H11O2+ -4.91
  177.055 C10H9O3+ 2.16
  177.0901 C11H13O2+ -5.15
  179.0693 C10H11O3+ -5.42
  183.0794 C13H11O1+ -5.74
  185.0952 C13H13O1+ -4.87
  187.0744 C12H11O2+ -5.13
  188.082 C12H12O2+ -6.31
  189.09 C12H13O2+ -5.35
  191.0694 C11H11O3+ -4.55
  191.1057 C12H15O2+ -5.04
  193.0852 C11H13O3+ -3.74
  199.0744 C13H11O2+ -4.82
  201.09 C13H13O2+ -5.03
  203.0692 C12H11O3+ -5.27
  203.1058 C13H15O2+ -4.25
  205.085 C12H13O3+ -4.5
  211.0744 C14H11O2+ -4.55
  213.0899 C14H13O2+ -5.22
  214.0613 C13H10O3+ -5.34
  217.0849 C13H13O3+ -4.71
  219.1004 C13H15O3+ -5.36
  229.0848 C14H13O3+ -4.9
  231.1005 C14H15O3+ -4.65
  241.0847 C15H13O3+ -5.07
  247.0954 C14H15O4+ -4.39
  259.0952 C15H15O4+ -4.96
  277.1057 C15H17O5+ -4.86
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  69.0335 5734857.5 69
  71.0491 7495691.0 90
  79.0542 3030623.75 36
  83.0491 2873324.75 34
  85.0284 4747456.5 57
  95.0491 5174496.5 62
  97.0648 4279050.0 51
  99.0441 17794974.0 216
  107.0491 6584010.0 79
  109.0648 9905108.0 120
  119.0855 7463707.5 90
  121.0648 6245605.0 75
  123.0441 13300978.0 161
  125.0597 13422435.0 163
  131.0855 6735924.0 81
  135.0804 3831381.0 45
  137.0597 81704392.0 999
  141.0546 4725634.0 56
  143.0855 3613505.25 43
  145.0648 2857733.75 33
  145.1012 4894676.0 58
  147.0804 15652221.0 190
  149.0597 7433014.0 89
  149.0961 5362066.5 64
  151.039 3759466.5 45
  151.0754 3579538.75 42
  153.0546 8087813.0 97
  155.0855 2835540.75 33
  157.1012 3662917.0 43
  159.0804 20481498.0 249
  161.0597 9960054.0 120
  161.0961 5555089.0 66
  163.0754 17829612.0 217
  165.091 18579076.0 226
  171.0804 5004495.5 60
  173.0961 12315652.0 149
  175.0754 70743568.0 864
  175.1079 2638559.5 31
  177.0546 3186600.75 38
  177.091 28390140.0 346
  179.0703 4563784.0 54
  183.0804 5816403.5 70
  185.0961 8876583.0 107
  187.0754 14665681.0 178
  188.0832 2921353.0 34
  189.091 19816892.0 241
  191.0703 12193465.0 148
  191.1067 3807575.5 45
  193.0859 4195935.5 50
  199.0754 6818283.5 82
  201.091 38674884.0 472
  203.0703 2977860.5 35
  203.1067 5808787.0 70
  205.0859 35869116.0 438
  211.0754 8872402.0 107
  213.091 11368434.0 138
  214.0624 4519685.5 54
  217.0859 18042300.0 219
  219.1016 7772435.0 94
  229.0859 48602284.0 593
  231.1016 7016248.0 84
  241.0859 2964267.75 35
  247.0965 18061132.0 220
  259.0965 5668578.5 68
  277.107 3070212.0 36
//