MassBank Record: AC000396



 NX2 toxin; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000396
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 105.0705 MS$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$SPLASH: splash10-0a4l-2900000000-f641329a7d93f60e62fb PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 85.0655 C5H9O1+ 8.25 91.055 C7H7+ 8.39 93.0706 C7H9+ 7.65 95.0499 C6H7O1+ 7.93 95.0863 C7H11+ 7.99 97.0655 C6H9O1+ 7.23 99.0448 C5H7O2+ 7.51 103.0549 C8H7+ 6.44 105.0705 C8H9+ 5.82 107.0498 C7H7O1+ 6.11 107.0862 C8H11+ 6.16 109.0654 C7H9O1+ 5.52 111.0445 C6H7O2+ 4.0 115.0547 C9H7+ 4.03 117.0704 C9H9+ 4.37 119.0497 C8H7O1+ 4.65 119.086 C9H11+ 3.86 121.0653 C8H9O1+ 4.15 121.1016 C9H13+ 3.37 123.081 C8H11O1+ 4.47 125.0601 C7H9O2+ 3.13 128.0624 C10H8+ 2.64 129.0702 C10H9+ 2.42 130.078 C10H10+ 2.2 131.0859 C10H11+ 2.75 133.0652 C9H9O1+ 3.02 133.1015 C10H13+ 2.31 135.0808 C9H11O1+ 2.59 139.0756 C8H11O2+ 1.73 141.0701 C11H9+ 1.5 142.0781 C11H10+ 2.72 143.0858 C11H11+ 1.82 144.0935 C11H12+ 0.93 145.0652 C10H9O1+ 2.77 145.1015 C11H13+ 2.12 147.0808 C10H11O1+ 2.38 149.0963 C10H13O1+ 1.33 153.0702 C12H9+ 2.04 154.078 C12H10+ 1.86 155.0858 C12H11+ 1.68 156.0937 C12H12+ 2.14 157.1015 C12H13+ 1.96 158.0733 C11H10O1+ 4.28 159.0808 C11H11O1+ 2.2 159.1171 C12H15+ 1.61 161.0965 C11H13O1+ 2.47 163.1117 C11H15O1+ -0.33 165.0703 C13H9+ 2.5 166.0779 C13H10+ 1.12 167.086 C13H11+ 2.75 168.0937 C13H12+ 1.99 169.1014 C13H13+ 1.23 171.081 C12H11O1+ 3.21 171.1171 C13H15+ 1.5 172.0887 C12H12O1+ 2.46 173.0964 C12H13O1+ 1.72 173.1325 C13H17+ 0.02 175.1119 C12H15O1+ 0.83 178.0781 C14H10+ 2.17 181.0656 C13H9O1+ 4.43 181.1014 C14H13+ 1.15 183.1172 C14H15+ 1.94 184.0889 C13H12O1+ 3.39 185.0969 C13H13O1+ 4.31 187.1121 C13H15O1+ 1.85 193.1015 C15H13+ 1.6 196.0889 C14H12O1+ 3.18 199.1121 C14H15O1+ 1.74 201.128 C14H17O1+ 2.95 211.1119 C15H15O1+ 0.69 217.1227 C14H17O2+ 1.77 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 67.0551 7920111.5 92 69.0344 13422496.0 158 69.0709 3227358.5 37 71.0501 3466543.75 40 79.0551 26644858.0 314 81.0707 35247800.0 416 83.05 8338097.0 97 85.0648 5481298.5 63 91.0542 33270790.0 393 93.0699 52733080.0 624 95.0491 24832448.0 293 95.0855 9860265.0 115 97.0648 17092590.0 201 99.0441 3234599.0 37 103.0542 3815566.5 44 105.0699 84348720.0 999 107.0491 9952392.0 116 107.0855 9136820.0 107 109.0648 40705728.0 481 111.0441 3123409.75 36 115.0542 4196681.5 48 117.0699 15027505.0 177 119.0491 10619455.0 124 119.0855 24411626.0 288 121.0648 60069136.0 711 121.1012 3732112.5 43 123.0804 6900567.0 80 125.0597 12477370.0 146 128.0621 15806170.0 186 129.0699 18165490.0 214 130.0777 4588473.5 53 131.0855 35325144.0 417 133.0648 13403238.0 157 133.1012 15821830.0 186 135.0804 6363916.5 74 139.0754 13495917.0 159 141.0699 12319189.0 145 142.0777 25170500.0 297 143.0855 53022100.0 627 144.0934 4140792.25 48 145.0648 8140781.5 95 145.1012 28223996.0 333 147.0804 11834466.0 139 149.0961 3512035.0 40 153.0699 8145143.0 95 154.0777 9121286.0 107 155.0855 21726968.0 256 156.0934 20742944.0 244 157.1012 30966012.0 366 158.0726 5828993.0 68 159.0804 16275283.0 191 159.1168 13109795.0 154 161.0961 10151339.0 119 163.1118 3718922.25 43 165.0699 5393633.5 62 166.0777 11124262.0 130 167.0855 3391968.75 39 168.0934 19153090.0 226 169.1012 12336449.0 145 171.0804 6504080.0 76 171.1168 19543536.0 230 172.0883 3904824.75 45 173.0961 15839520.0 186 173.1325 3139238.0 36 175.1118 4672218.5 54 178.0777 3699672.5 42 181.0648 2893293.25 33 181.1012 12950327.0 152 183.1168 11379313.0 133 184.0883 6294821.5 73 185.0961 3448773.5 39 187.1118 11211181.0 131 193.1012 4864483.0 56 196.0883 5894260.5 68 199.1118 16812056.0 198 201.1274 3174794.5 36 211.1118 4030345.25 46 217.1223 5064529.5 59 //

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