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, 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$FOCUSED_ION: BASE_PEAK 217.0835 MS$FOCUSED_ION: PRECURSOR_M/Z 377.1201 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0cec-3980000000-51fee15240655f3bf3c5 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 56.7096 64.3086 77.3993 105.607 110.4367 133.6266 158.0332 C8H7O2Na1+ -3.96 188.4821 217.0835 C11H14O3Na1+ -0.08 244.9843 C13H2O4Na1+ -0.88 262.7172 282.6648 290.2214 PK$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 //