MassBank Record: AC000599



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

ACCESSION: AC000599
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.18 AC$CHROMATOGRAPHY: NAPS_RTI 952 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 231.1389 MS$FOCUSED_ION: PRECURSOR_M/Z 567.2195 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-01q9-3980010000-bc456dadd2b083076d5c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0707 C7H9+ 8.72 105.0705 C8H9+ 5.82 107.0864 C8H11+ 8.03 109.0657 C7H9O1+ 8.27 117.0704 C9H9+ 4.37 119.086 C9H11+ 3.86 121.0654 C8H9O1+ 4.97 121.102 C9H13+ 6.67 123.0814 C8H11O1+ 7.72 131.0861 C10H11+ 4.27 133.1014 C10H13+ 1.56 135.0811 C9H11O1+ 4.81 143.086 C11H11+ 3.21 145.1018 C11H13+ 4.19 147.0807 C10H11O1+ 1.7 147.1174 C11H15+ 3.78 149.0968 C10H13O1+ 4.68 157.1019 C12H13+ 4.51 159.1175 C12H15+ 4.12 161.0969 C11H13O1+ 4.95 161.1329 C12H17+ 2.51 167.0318 C6H8O4Na1+ 1.96 175.1487 C13H19+ 3.15 185.133 C14H17+ 2.72 187.1118 C13H15O1+ 0.25 189.1279 C13H17O1+ 2.61 193.0479 C8H10O4Na1+ 4.02 203.1438 C14H19O1+ 3.65 219.0636 C10H12O4Na1+ 3.76 231.1389 C15H19O2+ 4.03 245.0792 C12H14O4Na1+ 3.15 249.0735 C11H14O5Na1+ 0.65 253.1213 C17H17O2+ -4.01 263.0899 C12H16O5Na1+ 3.46 271.1314 C15H20O3Na1+ 3.42 275.0537 C12H12O6Na1+ 4.01 293.0642 C12H14O7Na1+ 3.56 293.0988 C13H18O6Na1+ -2.57 319.0798 C14H16O7Na1+ 3.1 523.1965 C29H31O9+ 0.48 567.2228 C29H36O10Na1+ 4.83 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 67.0551 11914.75 39 69.0345 10664.296875 35 79.0553 28531.490234375 96 81.0708 58553.1796875 200 91.0552 13053.8251953125 43 93.0699 46752.421875 159 95.0502 57895.6953125 197 95.0865 42866.09375 146 105.0699 64905.5 221 107.0855 32876.3984375 111 109.0648 11075.619140625 37 117.0699 12059.64453125 40 119.0855 73814.6640625 252 121.0648 42989.85546875 146 121.1012 13840.8896484375 46 123.0804 11311.6552734375 37 131.0855 37322.4140625 127 133.1012 29690.1640625 100 135.0804 12280.888671875 41 143.0855 50736.9609375 173 145.1012 24259.384765625 82 147.0804 40111.37890625 136 147.1168 28205.90234375 95 149.0961 26880.419921875 91 157.1012 29205.439453125 99 159.1168 67420.4609375 230 161.0961 27274.2578125 92 161.1325 13516.9365234375 45 167.0315 11518.2041015625 38 175.1481 31494.89453125 107 185.1325 34526.2109375 117 187.1118 11096.2412109375 37 189.1274 10878.1533203125 36 193.0471 26456.533203125 89 203.1431 37866.99609375 128 219.0628 71199.171875 243 231.138 291286.28125 999 245.0784 11031.25 36 249.0733 12937.02734375 43 253.1223 21371.708984375 72 263.089 196928.203125 675 271.1305 9624.296875 32 275.0526 79573.21875 272 293.0632 25542.896484375 86 293.0996 12573.880859375 42 319.0788 22744.697265625 77 523.1963 79211.59375 270 567.2201 53374.02734375 182 //

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