ACCESSION: MSBNK-AAFC-AC000142
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$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$SPLASH: splash10-004i-0950000000-0b136e585d451c66b97f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  71.0496 C4H7O1+ 6.39
  85.0287 C4H5O2+ 3.48
  95.0492 C6H7O1+ 0.57
  97.0649 C6H9O1+ 1.05
  99.0441 C5H7O2+ 0.44
  107.0491 C7H7O1+ -0.43
  109.0647 C7H9O1+ -0.9
  119.0852 C9H11+ -2.86
  121.0645 C8H9O1+ -2.46
  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
  141.054 C7H9O3+ -4.38
  145.1005 C11H13+ -4.77
  147.0798 C10H11O1+ -4.42
  149.059 C9H9O2+ -4.75
  149.0954 C10H13O1+ -4.71
  151.0383 C8H7O3+ -4.41
  151.0748 C9H11O2+ -3.71
  153.054 C8H9O3+ -4.04
  157.1003 C12H13+ -5.68
  159.0797 C11H11O1+ -4.71
  161.0589 C10H9O2+ -5.02
  161.0952 C11H13O1+ -5.6
  163.0746 C10H11O2+ -4.66
  165.0902 C10H13O2+ -4.92
  171.0795 C12H11O1+ -5.55
  173.0953 C12H13O1+ -4.63
  175.0745 C11H11O2+ -4.91
  177.055 C10H9O3+ 2.16
  177.0901 C11H13O2+ -5.15
  179.0695 C10H11O3+ -4.3
  183.0793 C13H11O1+ -6.28
  185.0952 C13H13O1+ -4.87
  187.0744 C12H11O2+ -5.13
  189.0901 C12H13O2+ -4.82
  191.0694 C11H11O3+ -4.55
  191.1056 C12H15O2+ -5.57
  193.0852 C11H13O3+ -3.74
  199.0744 C13H11O2+ -4.82
  201.0901 C13H13O2+ -4.54
  203.0696 C12H11O3+ -3.3
  203.1057 C13H15O2+ -4.75
  205.085 C12H13O3+ -4.5
  211.0745 C14H11O2+ -4.07
  213.09 C14H13O2+ -4.75
  214.0616 C13H10O3+ -3.94
  217.0849 C13H13O3+ -4.71
  219.1005 C13H15O3+ -4.9
  223.0955 C12H15O4+ -4.41
  229.0849 C14H13O3+ -4.46
  231.1004 C14H15O3+ -5.08
  235.0952 C13H15O4+ -5.46
  241.0847 C15H13O3+ -5.07
  247.0953 C14H15O4+ -4.79
  259.0953 C15H15O4+ -4.57
  277.1057 C15H17O5+ -4.86
  337.1262 C17H21O7+ -5.84
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  69.0335 3887456.25 50
  71.0491 5823527.0 76
  85.0284 4895429.0 63
  95.0491 3893557.75 50
  97.0648 2955467.25 38
  99.0441 21085182.0 277
  107.0491 5260575.0 68
  109.0648 7349346.0 96
  119.0855 3962528.75 51
  121.0648 4249891.5 55
  123.0441 10644858.0 139
  125.0597 13563649.0 178
  131.0855 4365417.0 56
  135.0804 3077361.25 39
  137.0597 75612056.0 999
  141.0546 4450653.0 57
  145.1012 3605087.25 46
  147.0804 14177618.0 186
  149.0597 7691799.5 100
  149.0961 4022080.25 52
  151.039 3984897.75 51
  151.0754 3158380.5 40
  153.0546 9800989.0 128
  157.1012 3159460.5 40
  159.0804 14721344.0 193
  161.0597 9381517.0 123
  161.0961 4938826.0 64
  163.0754 16616033.0 218
  165.091 23452764.0 309
  171.0804 5670264.5 73
  173.0961 10940060.0 143
  175.0754 69412936.0 917
  175.1082 3162769.5 40
  177.0546 3186605.25 41
  177.091 31946246.0 421
  179.0703 4980045.5 64
  183.0804 4469293.5 58
  185.0961 8973147.0 117
  187.0754 12708413.0 167
  189.091 19973134.0 263
  191.0703 14917630.0 196
  191.1067 4520968.5 58
  193.0859 7112761.0 93
  199.0754 7078547.0 92
  201.091 41155152.0 543
  203.0703 3192985.75 41
  203.1067 7091235.0 92
  205.0859 48759168.0 643
  211.0754 7223720.5 94
  213.091 13679315.0 179
  214.0624 2956911.75 38
  217.0859 24837074.0 327
  219.1016 12293559.0 161
  223.0965 3685018.0 47
  229.0859 65754472.0 868
  231.1016 10388869.0 136
  235.0965 3945850.25 51
  241.0859 3943842.75 51
  247.0965 34339468.0 453
  259.0965 10347030.0 135
  277.107 8609034.0 112
  337.1282 3967015.5 51
//