ACCESSION: MSBNK-AAFC-AC000144
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 50; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$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$SPLASH: splash10-002r-1910000000-2cdc9dfa758f427ab896
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.034 C4H5O1+ 7.33
  71.0496 C4H7O1+ 6.39
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  85.0286 C4H5O2+ 2.31
  91.0544 C7H7+ 1.8
  95.0493 C6H7O1+ 1.62
  97.0649 C6H9O1+ 1.05
  99.0441 C5H7O2+ 0.44
  105.0699 C8H9+ 0.11
  107.0491 C7H7O1+ -0.43
  109.0647 C7H9O1+ -0.9
  117.0696 C9H9+ -2.46
  119.0852 C9H11+ -2.86
  121.0645 C8H9O1+ -2.46
  123.0437 C7H7O2+ -2.89
  125.0593 C7H9O2+ -3.26
  128.0615 C10H8+ -4.39
  129.0694 C10H9+ -3.78
  131.085 C10H11+ -4.12
  133.0643 C9H9O1+ -3.74
  135.0799 C9H11O1+ -4.07
  137.0591 C8H9O2+ -4.44
  141.054 C7H9O3+ -4.38
  141.0693 C11H9+ -4.17
  142.0771 C11H10+ -4.32
  143.085 C11H11+ -3.77
  144.0563 C10H8O1+ -4.66
  145.0641 C10H9O1+ -4.81
  145.1006 C11H13+ -4.08
  147.0798 C10H11O1+ -4.42
  149.0591 C9H9O2+ -4.08
  149.0954 C10H13O1+ -4.71
  151.0384 C8H7O3+ -3.75
  151.0748 C9H11O2+ -3.71
  153.054 C8H9O3+ -4.04
  155.0848 C12H11+ -4.77
  157.1006 C12H13+ -3.77
  158.072 C11H10O1+ -3.95
  159.0797 C11H11O1+ -4.71
  161.0589 C10H9O2+ -5.02
  161.0953 C11H13O1+ -4.98
  163.0746 C10H11O2+ -4.66
  165.0902 C10H13O2+ -4.92
  171.0796 C12H11O1+ -4.97
  173.0953 C12H13O1+ -4.63
  174.0669 C11H10O2+ -3.64
  175.0746 C11H11O2+ -4.34
  177.0902 C11H13O2+ -4.59
  183.0797 C13H11O1+ -4.1
  185.0952 C13H13O1+ -4.87
  186.0667 C12H10O2+ -4.48
  187.0744 C12H11O2+ -5.13
  188.0823 C12H12O2+ -4.71
  189.0901 C12H13O2+ -4.82
  191.0694 C11H11O3+ -4.55
  198.0666 C13H10O2+ -4.72
  199.0746 C13H11O2+ -3.82
  201.0901 C13H13O2+ -4.54
  205.085 C12H13O3+ -4.5
  211.0743 C14H11O2+ -5.02
  213.0899 C14H13O2+ -5.22
  214.0614 C13H10O3+ -4.88
  217.0848 C13H13O3+ -5.17
  229.0849 C14H13O3+ -4.46
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  67.0542 4079012.75 49
  69.0335 9046030.0 110
  71.0491 7600936.5 92
  79.0542 7969125.5 97
  81.0699 6553515.0 79
  83.0491 3793436.5 45
  85.0284 4990949.5 60
  91.0542 11379793.0 139
  95.0491 8702758.0 106
  97.0648 4441577.5 53
  99.0441 9009655.0 109
  105.0699 6632584.0 80
  107.0491 9605067.0 117
  109.0648 15495413.0 189
  117.0699 5919233.0 71
  119.0855 17615244.0 215
  121.0648 15057905.0 184
  123.0441 10728816.0 131
  125.0597 10477818.0 127
  128.0621 3228514.25 38
  129.0699 6952000.0 84
  131.0855 15979841.0 195
  133.0648 4861637.5 58
  135.0804 9561029.0 116
  137.0597 81257800.0 999
  141.0546 3412600.25 40
  141.0699 3235570.5 38
  142.0777 5097551.0 61
  143.0855 7152040.0 87
  144.057 2707163.25 32
  145.0648 6869417.0 83
  145.1012 10156871.0 123
  147.0804 19119368.0 234
  149.0597 5703007.5 69
  149.0961 6859234.5 83
  151.039 2665823.25 31
  151.0754 3964627.0 47
  153.0546 4241290.5 51
  155.0855 8246960.0 100
  157.1012 4109684.25 49
  158.0726 8622636.0 105
  159.0804 28532056.0 350
  161.0597 11555469.0 141
  161.0961 6950552.5 84
  163.0754 10920166.0 133
  165.091 5341848.5 64
  171.0804 5993040.0 72
  173.0961 12845424.0 157
  174.0675 3659234.75 44
  175.0754 60254616.0 740
  177.091 11082029.0 135
  183.0804 7421481.0 90
  185.0961 5043202.5 61
  186.0675 4812700.0 58
  187.0754 16180118.0 198
  188.0832 3230756.0 38
  189.091 11645902.0 142
  191.0703 4992543.5 60
  198.0675 3842163.75 46
  199.0754 4697246.0 56
  201.091 24859800.0 304
  205.0859 11892314.0 145
  211.0754 9043054.0 110
  213.091 3381188.5 40
  214.0624 7734900.0 94
  217.0859 5648774.0 68
  229.0859 11821904.0 144
//