MassBank Record: AC000398



 NX2 toxin; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000398
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M-H2O+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 20(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$FOCUSED_ION: BASE_PEAK 307.1544 MS$FOCUSED_ION: PRECURSOR_M/Z 307.1535 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0a6s-1986000000-5ffecd7f155efa4943a5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 105.0705 C8H9+ 5.82 109.0654 C7H9O1+ 5.52 121.0653 C8H9O1+ 4.15 125.0601 C7H9O2+ 3.13 139.0756 C8H11O2+ 1.73 157.1016 C12H13+ 2.6 159.0808 C11H11O1+ 2.2 169.1014 C13H13+ 1.23 171.1171 C13H15+ 1.5 173.0964 C12H13O1+ 1.72 183.1173 C14H15+ 2.49 187.1121 C13H15O1+ 1.85 199.1121 C14H15O1+ 1.74 201.1277 C14H17O1+ 1.46 211.1122 C15H15O1+ 2.11 215.1072 C14H15O2+ 2.49 217.1227 C14H17O2+ 1.77 229.1228 C15H17O2+ 2.11 233.1177 C14H17O3+ 2.03 247.1333 C15H19O3+ 1.71 259.1332 C16H19O3+ 1.24 265.1439 C15H21O4+ 1.73 277.1439 C16H21O4+ 1.66 289.1439 C17H21O4+ 1.59 307.1544 C17H23O5+ 1.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 79.0551 19843088.0 141 81.0707 7160910.0 50 105.0699 6718017.0 47 109.0648 5945132.0 41 121.0648 18656744.0 132 125.0597 6448769.0 45 139.0754 46033752.0 328 157.1012 6375009.5 44 159.0804 5262725.0 36 169.1012 5598676.5 39 171.1168 9456575.0 66 173.0961 5946668.5 41 183.1168 14073693.0 99 187.1118 8429705.0 59 199.1118 65431280.0 467 201.1274 14512054.0 102 211.1118 12480093.0 88 215.1067 8360988.5 58 217.1223 27756832.0 197 229.1223 33735480.0 240 233.1172 8511935.0 59 247.1329 36763760.0 262 259.1329 5515366.0 38 265.1434 18401730.0 130 277.1434 23719696.0 168 289.1434 12966359.0 91 307.154 139684832.0 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)