MassBank Record: AC000395



 NX2 toxin; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000395
RECORD_TITLE: NX2 toxin; LC-APCI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 121.0652 MS$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$SPLASH: splash10-0abc-1910000000-356666cbf48bc321786f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.055 C6H7+ 9.66 85.0656 C5H9O1+ 9.43 91.055 C7H7+ 8.39 93.0706 C7H9+ 7.65 95.0498 C6H7O1+ 6.88 95.0862 C7H11+ 6.94 97.0654 C6H9O1+ 6.2 99.0447 C5H7O2+ 6.5 103.0396 C4H7O3+ 6.15 105.0705 C8H9+ 5.82 107.0497 C7H7O1+ 5.18 107.0862 C8H11+ 6.16 109.0654 C7H9O1+ 5.52 111.0446 C6H7O2+ 4.9 113.0602 C6H9O2+ 4.35 117.0703 C9H9+ 3.52 119.0496 C8H7O1+ 3.81 119.086 C9H11+ 3.86 121.0652 C8H9O1+ 3.32 121.1015 C9H13+ 2.54 123.0808 C8H11O1+ 2.84 125.0601 C7H9O2+ 3.13 127.0757 C7H11O2+ 2.68 128.0622 C10H8+ 1.08 129.0703 C10H9+ 3.19 131.0858 C10H11+ 1.98 133.0651 C9H9O1+ 2.27 133.1014 C10H13+ 1.56 135.0444 C8H7O2+ 2.55 135.0808 C9H11O1+ 2.59 137.06 C8H9O2+ 2.13 139.0756 C8H11O2+ 1.73 141.07 C11H9+ 0.79 142.0781 C11H10+ 2.72 143.0858 C11H11+ 1.82 145.065 C10H9O1+ 1.39 145.1015 C11H13+ 2.12 147.0806 C10H11O1+ 1.02 147.1168 C11H15+ -0.3 149.0598 C9H9O2+ 0.62 149.0964 C10H13O1+ 2.0 151.0758 C9H11O2+ 2.91 153.0701 C12H9+ 1.38 154.0781 C12H10+ 2.51 155.0858 C12H11+ 1.68 156.0937 C12H12+ 2.14 157.1015 C12H13+ 1.96 158.0728 C11H10O1+ 1.11 159.0807 C11H11O1+ 1.57 159.117 C12H15+ 0.98 161.0963 C11H13O1+ 1.23 163.076 C10H11O2+ 3.92 163.1121 C11H15O1+ 2.12 166.078 C13H10+ 1.72 168.0937 C13H12+ 1.99 169.1014 C13H13+ 1.23 171.081 C12H11O1+ 3.21 171.1171 C13H15+ 1.5 173.0964 C12H13O1+ 1.72 173.1329 C13H17+ 2.33 175.112 C12H15O1+ 1.4 178.078 C14H10+ 1.61 181.1012 C14H13+ 0.04 183.1171 C14H15+ 1.4 184.0884 C13H12O1+ 0.67 185.0967 C13H13O1+ 3.23 187.1121 C13H15O1+ 1.85 189.0914 C12H13O2+ 2.05 189.1275 C13H17O1+ 0.5 191.1069 C12H15O2+ 1.23 193.1015 C15H13+ 1.6 196.089 C14H12O1+ 3.69 199.112 C14H15O1+ 1.24 201.1277 C14H17O1+ 1.46 203.1068 C13H15O2+ 0.67 205.1225 C13H17O2+ 0.9 209.1178 C12H17O3+ 2.74 211.112 C15H15O1+ 1.17 215.1074 C14H15O2+ 3.42 217.1227 C14H17O2+ 1.77 229.1227 C15H17O2+ 1.68 235.1333 C14H19O3+ 1.79 247.1331 C15H19O3+ 0.9 265.144 C15H21O4+ 2.11 283.154 C15H23O5+ -0.01 307.1552 C17H23O5+ 3.9 PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 67.0552 2599612.25 41 69.0344 6434257.5 104 71.05 4316421.0 69 79.0542 11450900.0 186 81.0707 22811150.0 373 83.05 6782476.5 110 85.0648 6021794.5 97 91.0542 10912792.0 178 93.0699 40458504.0 663 95.0491 13243430.0 216 95.0855 6920966.5 112 97.0648 13064806.0 213 99.0441 5999706.0 97 103.039 2596546.25 41 105.0699 49752384.0 815 107.0491 6666900.5 108 107.0855 8432384.0 137 109.0648 38127724.0 624 111.0441 4352012.0 70 113.0597 2308367.25 36 117.0699 5117886.5 83 119.0491 9991690.0 163 119.0855 15739748.0 257 121.0648 60922020.0 999 121.1012 2834153.5 45 123.0804 10590561.0 172 125.0597 19893034.0 325 127.0754 3720058.0 60 128.0621 3460956.75 55 129.0699 8108221.0 132 131.0855 21622292.0 353 133.0648 21716014.0 355 133.1012 9654368.0 157 135.0441 2028068.75 32 135.0804 5419045.0 87 137.0597 4333390.5 70 139.0754 32168994.0 527 141.0699 6034868.0 98 142.0777 9540435.0 155 143.0855 38847876.0 636 145.0648 5571765.0 90 145.1012 23479412.0 384 147.0804 15293845.0 250 147.1168 3071333.0 49 149.0597 3122837.75 50 149.0961 7057883.0 114 151.0754 4132619.25 66 153.0699 2129924.75 33 154.0777 2527195.75 40 155.0855 15744975.0 257 156.0934 9544352.0 155 157.1012 34227812.0 560 158.0726 2637796.5 42 159.0804 14731061.0 240 159.1168 17673172.0 289 161.0961 13644812.0 222 163.0754 2618081.75 41 163.1118 7093901.5 115 166.0777 5031658.0 81 168.0934 13929067.0 227 169.1012 17952974.0 293 171.0804 9155552.0 149 171.1168 37184344.0 609 173.0961 19179666.0 313 173.1325 8454173.0 137 175.1118 7814256.0 127 178.0777 2345872.0 37 181.1012 14376675.0 234 183.1168 30111438.0 493 184.0883 2616799.5 41 185.0961 4164343.25 67 187.1118 20217324.0 330 189.091 2756355.0 44 189.1274 6198410.5 100 191.1067 15333217.0 250 193.1012 8052277.5 131 196.0883 5094030.5 82 199.1118 42789284.0 701 201.1274 14000815.0 228 203.1067 2993572.5 48 205.1223 3404721.25 54 209.1172 1977844.125 31 211.1118 14330941.0 234 215.1067 3097014.25 49 217.1223 28774190.0 471 229.1223 14637714.0 239 235.1329 2199397.0 35 247.1329 10950700.0 178 265.1434 10983125.0 179 283.154 3803243.75 61 307.154 4093520.25 66 //

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