MassBank Record: AC000144



 Fusarenone-X; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

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: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.55 AC$CHROMATOGRAPHY: NAPS_RTI 495 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-002r-1910000000-161aca1347a1f22a1d7b 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 //