MassBank Record: AC000149



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

ACCESSION: AC000149
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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 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: 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$FOCUSED_ION: BASE_PEAK 217.0835 MS$FOCUSED_ION: PRECURSOR_M/Z 377.1201 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0cec-3980000000-9ca86e3181b7f066d2f6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 158.0332 C8H7O2Na1+ -3.96 217.0835 C11H14O3Na1+ -0.08 244.9843 C13H2O4Na1+ -0.88 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 56.7096 83638.9765625 640 64.3086 81144.125 621 77.3993 89204.84375 683 105.607 118483.03125 908 110.4367 120743.078125 925 133.6266 104868.7421875 803 158.0338 123185.515625 944 188.4821 119225.0703125 913 217.0835 130307.328125 999 244.9845 129417.8359375 992 262.7172 100287.96875 768 282.6648 103546.4609375 793 290.2214 102167.0234375 783 //