MassBank Record: AC000594



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

ACCESSION: AC000594
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Satratoxin G CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H36O10 CH$EXACT_MASS: 544.23084 CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O CH$IUPAC: InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+ CH$LINK: INCHIKEY GTONGKBINDTWOM-QXMOYCCXSA-N CH$LINK: CAS 53126-63-9 CH$LINK: PUBCHEM CID:6437354 CH$LINK: CHEMSPIDER 10204342 CH$LINK: KNAPSACK C00012626 CH$LINK: COMPTOX DTXSID50891844
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV 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$CHROMATOGRAPHY: RETENTION_TIME 3.18 AC$CHROMATOGRAPHY: NAPS_RTI 952 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 231.1387 MS$FOCUSED_ION: PRECURSOR_M/Z 545.2376 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$SPLASH: splash10-0ac0-1940000000-2a9ffbb3dea88b8bbba4 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0864 C7H11+ 9.04 97.0654 C6H9O1+ 6.2 99.0448 C5H7O2+ 7.51 105.0707 C8H9+ 7.73 107.0862 C8H11+ 6.16 109.0654 C7H9O1+ 5.52 111.0451 C6H7O2+ 9.4 117.0704 C9H9+ 4.37 119.086 C9H11+ 3.86 121.0658 C8H9O1+ 8.28 123.0812 C8H11O1+ 6.09 125.0609 C7H9O2+ 9.53 131.0866 C10H11+ 8.09 133.0658 C9H9O1+ 7.53 133.102 C10H13+ 6.07 135.0807 C9H11O1+ 1.85 139.0759 C8H11O2+ 3.88 143.0859 C11H11+ 2.52 145.1019 C11H13+ 4.88 149.0962 C10H13O1+ 0.66 157.102 C12H13+ 5.14 159.0808 C11H11O1+ 2.2 159.1172 C12H15+ 2.24 161.0603 C10H9O2+ 3.68 161.0966 C11H13O1+ 3.09 171.1177 C13H15+ 5.0 175.1125 C12H15O1+ 4.26 183.117 C14H15+ 0.85 185.1326 C14H17+ 0.56 189.0554 C11H9O3+ 4.14 189.1278 C13H17O1+ 2.08 195.1175 C15H15+ 3.36 201.1283 C14H17O1+ 4.44 203.1438 C14H19O1+ 3.65 213.1277 C15H17O1+ 1.38 219.1395 C14H19O2+ 6.99 231.1387 C15H19O2+ 3.17 235.0614 C12H11O5+ 5.57 249.149 C15H21O3+ 1.89 545.2414 C29H37O10+ 6.02 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 58.8737 12332.0048828125 31 59.732 13826.1796875 35 60.6383 14242.6044921875 36 78.2858 15200.1376953125 39 79.0554 15399.13671875 39 81.0709 101380.6953125 265 93.0709 134478.046875 353 95.0502 23404.962890625 60 95.0855 36651.51953125 95 97.0648 16391.84375 42 99.0441 29909.775390625 77 105.0699 374662.1875 985 107.0855 61686.60546875 161 109.0648 133545.359375 350 111.0441 14640.9990234375 37 117.0699 18984.6796875 48 119.0855 25699.224609375 66 121.0648 133028.28125 349 123.0804 178131.828125 467 125.0597 23264.869140625 60 131.0855 50688.74609375 132 133.0648 22911.634765625 59 133.1012 16608.357421875 42 135.0804 20894.310546875 54 139.0754 18671.751953125 48 143.0855 73335.8125 192 145.1012 28227.890625 73 149.0961 16491.908203125 42 157.1012 75030.03125 196 159.0804 18893.046875 48 159.1168 33371.30859375 86 161.0597 29444.8203125 76 161.0961 25695.498046875 66 162.4074 15784.0029296875 40 165.9045 15665.150390625 40 171.1168 75592.1171875 197 175.1118 34144.43359375 88 177.6301 17881.015625 46 183.1168 73737.9296875 193 185.1325 133910.921875 351 189.0546 20516.931640625 53 189.1274 20332.5546875 52 195.1168 61322.2421875 160 201.1274 139787.21875 366 203.1431 33373.2890625 86 213.1274 104436.5390625 273 219.138 21469.203125 55 231.138 379868.1875 999 233.0835 30196.1328125 78 235.0601 23592.654296875 61 249.1485 161001.390625 422 311.9089 16519.728515625 42 403.5657 17916.8671875 46 404.2832 16970.8046875 43 502.0456 15513.0234375 39 545.2381 24355.091796875 63 //

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