MassBank Record: AC000392



 NX2 toxin; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000392
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Trinda Crippin, Derek Holzscherer, Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE extrolite of Fusarium graminearum, NX-chemotype

CH$NAME: NX2 toxin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H24O6 CH$EXACT_MASS: 324.15728 CH$SMILES: CC1=C[C@@H]2[C@]([C@@]3(C)C[C@@H](OC(C)=O)[C@@H](O2)[C@@]34CO4)(CO)[C@H](O)C1 CH$IUPAC: InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1 CH$LINK: INCHIKEY NKCFJIIVGLENIK-NOCMYWHHSA-N CH$LINK: COMPTOX DTXSID40894046 CH$LINK: CHEMSPIDER 71044101 CH$LINK: PUBCHEM CID:101882585
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5 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$CHROMATOGRAPHY: RETENTION_TIME 2.75 AC$CHROMATOGRAPHY: NAPS_RTI 722 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 325.1649 MS$FOCUSED_ION: PRECURSOR_M/Z 325.164 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$SPLASH: splash10-004i-0469000000-1eb443a35b089d365d01 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0706 C7H9+ 7.65 105.0704 C8H9+ 4.87 109.0654 C7H9O1+ 5.52 121.0652 C8H9O1+ 3.32 125.0601 C7H9O2+ 3.13 133.0652 C9H9O1+ 3.02 139.0756 C8H11O2+ 1.73 157.1015 C12H13+ 1.96 169.1014 C13H13+ 1.23 171.1171 C13H15+ 1.5 183.1172 C14H15+ 1.94 187.1119 C13H15O1+ 0.78 199.1121 C14H15O1+ 1.74 201.1279 C14H17O1+ 2.46 209.1176 C12H17O3+ 1.79 211.1121 C15H15O1+ 1.64 217.1229 C14H17O2+ 2.69 229.1227 C15H17O2+ 1.68 247.1333 C15H19O3+ 1.71 265.1437 C15H21O4+ 0.98 277.1439 C16H21O4+ 1.66 283.1544 C15H23O5+ 1.41 289.1438 C17H21O4+ 1.25 307.1544 C17H23O5+ 1.3 325.1649 C17H25O6+ 1.03 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 93.0699 8549899.0 35 105.0699 9115164.0 37 109.0648 8511521.0 34 121.0648 18589388.0 77 125.0597 11315920.0 46 133.0648 14333955.0 59 139.0754 13973941.0 58 157.1012 8881029.0 36 169.1012 8261936.5 33 171.1168 15444336.0 64 183.1168 20140266.0 84 187.1118 8339220.0 34 199.1118 35353392.0 148 201.1274 15723876.0 65 209.1172 9207313.0 37 211.1118 22840624.0 95 217.1223 17571690.0 73 229.1223 46808160.0 196 247.1329 43055556.0 180 265.1434 17512034.0 73 277.1434 11769792.0 48 283.154 35119036.0 147 289.1434 22273770.0 93 307.154 94279672.0 397 325.1646 236601952.0 999 //

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