ACCESSION: MSBNK-AAFC-AC000140
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 355.137
MS$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$SPLASH: splash10-0a6s-0394000000-99b64fb330668673d057
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  99.044 C5H7O2+ -0.57
  125.0593 C7H9O2+ -3.26
  137.0591 C8H9O2+ -4.44
  153.0538 C8H9O3+ -5.34
  163.0746 C10H11O2+ -4.66
  165.0903 C10H13O2+ -4.31
  175.0745 C11H11O2+ -4.91
  177.0901 C11H13O2+ -5.15
  189.0901 C12H13O2+ -4.82
  191.0694 C11H11O3+ -4.55
  193.0851 C11H13O3+ -4.26
  201.0901 C13H13O2+ -4.54
  203.1058 C13H15O2+ -4.25
  205.085 C12H13O3+ -4.5
  213.0901 C14H13O2+ -4.28
  217.0849 C13H13O3+ -4.71
  219.1006 C13H15O3+ -4.45
  223.0953 C12H15O4+ -5.31
  229.0849 C14H13O3+ -4.46
  231.1004 C14H15O3+ -5.08
  235.0952 C13H15O4+ -5.46
  241.0848 C15H13O3+ -4.65
  247.0953 C14H15O4+ -4.79
  259.0953 C15H15O4+ -4.57
  277.1057 C15H17O5+ -4.86
  289.1058 C16H17O5+ -4.31
  295.1162 C15H19O6+ -4.77
  307.1161 C16H19O6+ -4.91
  319.1166 C17H19O6+ -3.16
  337.1265 C17H21O7+ -4.95
  355.137 C17H23O8+ -4.88
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  99.0441 6794117.0 82
  125.0597 3021742.75 36
  137.0597 20685466.0 254
  153.0546 3506499.0 42
  163.0754 3731721.0 45
  165.091 4342909.0 52
  175.0754 24569316.0 302
  177.091 7868878.5 96
  189.091 6991376.5 85
  191.0703 6055243.5 73
  193.0859 7087348.5 86
  201.091 9684728.0 118
  203.1067 3090248.5 37
  205.0859 23530940.0 289
  213.091 4898149.0 59
  217.0859 13007935.0 159
  219.1016 8589837.0 104
  223.0965 14137700.0 173
  229.0859 29712762.0 365
  231.1016 10758784.0 131
  235.0965 2770550.5 33
  241.0859 3319437.0 39
  247.0965 50190356.0 618
  259.0965 20245678.0 248
  277.107 36309216.0 446
  289.107 3406003.0 41
  295.1176 20285644.0 249
  307.1176 3202110.5 38
  319.1176 2934869.0 35
  337.1282 32404246.0 398
  355.1387 81079416.0 999
//