MassBank Record: AC000399



 NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000399
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 199.1121 MS$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$SPLASH: splash10-0092-1930000000-ae1c37982acf7aa8f97c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0549 C7H7+ 7.29 93.0706 C7H9+ 7.65 95.0498 C6H7O1+ 6.88 97.0655 C6H9O1+ 7.23 105.0705 C8H9+ 5.82 107.0498 C7H7O1+ 6.11 107.0861 C8H11+ 5.23 109.0654 C7H9O1+ 5.52 111.0446 C6H7O2+ 4.9 119.086 C9H11+ 3.86 121.0653 C8H9O1+ 4.15 123.0809 C8H11O1+ 3.66 125.0601 C7H9O2+ 3.13 131.0859 C10H11+ 2.75 133.0652 C9H9O1+ 3.02 133.1014 C10H13+ 1.56 135.0808 C9H11O1+ 2.59 137.0599 C8H9O2+ 1.4 139.0756 C8H11O2+ 1.73 143.0858 C11H11+ 1.82 145.0649 C10H9O1+ 0.7 145.1015 C11H13+ 2.12 147.0808 C10H11O1+ 2.38 151.0757 C9H11O2+ 2.25 155.0855 C12H11+ -0.26 157.1015 C12H13+ 1.96 159.0808 C11H11O1+ 2.2 159.1171 C12H15+ 1.61 161.0964 C11H13O1+ 1.85 168.0938 C13H12+ 2.58 169.1014 C13H13+ 1.23 171.0807 C12H11O1+ 1.46 171.1171 C13H15+ 1.5 173.0964 C12H13O1+ 1.72 173.1328 C13H17+ 1.76 175.1122 C12H15O1+ 2.55 181.1013 C14H13+ 0.6 183.1172 C14H15+ 1.94 185.0963 C13H13O1+ 1.07 187.1121 C13H15O1+ 1.85 189.1276 C13H17O1+ 1.03 193.1014 C15H13+ 1.08 199.1121 C14H15O1+ 1.74 201.1278 C14H17O1+ 1.96 203.1069 C13H15O2+ 1.16 205.1226 C13H17O2+ 1.38 211.1121 C15H15O1+ 1.64 215.1072 C14H15O2+ 2.49 217.1228 C14H17O2+ 2.23 219.1383 C14H19O2+ 1.52 229.1227 C15H17O2+ 1.68 233.118 C14H17O3+ 3.32 235.1328 C14H19O3+ -0.33 247.1333 C15H19O3+ 1.71 265.1438 C15H21O4+ 1.36 277.1442 C16H21O4+ 2.74 289.1437 C17H21O4+ 0.9 307.1544 C17H23O5+ 1.3 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 79.0551 45642564.0 600 81.0707 14356022.0 188 83.05 3504076.75 45 91.0542 3424848.0 44 93.0699 10873656.0 142 95.0491 5628931.0 73 97.0648 9123611.0 119 105.0699 16261835.0 213 107.0491 3125826.25 40 107.0855 3376848.0 43 109.0648 14097939.0 184 111.0441 3028029.0 38 119.0855 5842163.0 75 121.0648 32374702.0 425 123.0804 6503400.0 84 125.0597 13345721.0 174 131.0855 6162165.5 80 133.0648 5467200.0 71 133.1012 3059592.5 39 135.0804 7614954.0 99 137.0597 3090114.75 39 139.0754 32977720.0 433 143.0855 9970496.0 130 145.0648 3027057.5 38 145.1012 8363853.5 109 147.0804 6553245.0 85 151.0754 3574872.5 46 155.0855 5579681.5 72 157.1012 14882800.0 195 159.0804 12948382.0 169 159.1168 10748125.0 140 161.0961 8259045.5 107 168.0934 2906124.25 37 169.1012 10171828.0 133 171.0804 3513496.25 45 171.1168 22047852.0 289 173.0961 12149425.0 159 173.1325 6330098.0 82 175.1118 5136197.5 66 181.1012 6484292.5 84 183.1168 21202942.0 278 185.0961 3922078.5 50 187.1118 19742110.0 259 189.1274 3197573.5 41 193.1012 3406361.0 43 199.1118 75875704.0 999 201.1274 17840068.0 234 203.1067 4822439.0 62 205.1223 4570619.5 59 211.1118 15272734.0 200 215.1067 11509009.0 150 217.1223 18478952.0 242 219.138 5686195.0 73 229.1223 26160000.0 343 233.1172 3455844.25 44 235.1329 3213238.75 41 247.1329 23306044.0 306 265.1434 19923360.0 261 277.1434 3889484.0 50 289.1434 4858444.5 63 307.154 48215092.0 634 //

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