MassBank Record: AC000600



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

ACCESSION: AC000600
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 55; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.18 AC$CHROMATOGRAPHY: NAPS_RTI 952 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0707 MS$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$SPLASH: splash10-05mo-6900000000-5a61f901597fd3d6c9ec PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0551 C7H7+ 9.49 93.0708 C7H9+ 9.8 95.05 C6H7O1+ 8.98 95.0863 C7H11+ 7.99 105.0707 C8H9+ 7.73 107.0496 C7H7O1+ 4.24 107.0863 C8H11+ 7.1 109.0654 C7H9O1+ 5.52 115.0552 C9H7+ 8.38 117.0707 C9H9+ 6.94 119.0863 C9H11+ 6.38 121.0654 C8H9O1+ 4.97 123.0811 C8H11O1+ 5.28 128.0627 C10H8+ 4.98 129.0706 C10H9+ 5.52 131.0862 C10H11+ 5.03 133.065 C9H9O1+ 1.52 133.102 C10H13+ 6.07 135.0811 C9H11O1+ 4.81 136.0155 C7H4O3+ 0.09 142.0783 C11H10+ 4.12 143.086 C11H11+ 3.21 145.1016 C11H13+ 2.81 147.0811 C10H11O1+ 4.42 149.0968 C10H13O1+ 4.68 157.1019 C12H13+ 4.51 159.0791 C9H12O1Na1+ 6.63 159.1173 C12H15+ 2.87 171.118 C13H15+ 6.76 231.1394 C15H19O2+ 6.2 273.0186 C17H5O4+ 1.38 326.066 C14H14O9+ 8.56 353.0926 C25H14O1Na1+ -3.11 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 58.2636 3886.31884765625 48 64.2411 4212.40283203125 52 65.0393 5389.73681640625 67 67.0553 30244.599609375 383 69.0346 11064.33203125 139 71.6084 4520.25537109375 56 79.0552 32964.08203125 418 81.071 43914.6015625 557 91.0542 40153.3125 509 93.0699 57847.64453125 734 95.0491 63762.14453125 810 95.0855 20218.4921875 256 105.0699 78602.4140625 999 107.0491 6520.02294921875 81 107.0855 23011.017578125 291 109.0648 5824.35009765625 73 115.0542 5656.01806640625 70 117.0699 12207.3330078125 154 119.0855 64694.85546875 822 121.0648 11668.5380859375 147 123.0804 8015.294921875 100 128.0621 8923.2763671875 112 129.0699 11688.7666015625 147 131.0855 24066.021484375 305 133.0648 8041.697265625 101 133.1012 21493.732421875 272 135.0804 11554.2001953125 145 136.0155 5033.68212890625 63 142.0777 6761.33935546875 85 143.0855 32863.421875 417 145.1012 8478.7958984375 106 147.0804 19699.701171875 249 149.0961 8950.0947265625 112 157.1012 8001.49560546875 100 159.078 5409.95556640625 67 159.1168 28523.15234375 361 171.1168 6886.62890625 86 231.138 10418.6318359375 131 273.0182 4833.83349609375 60 326.0632 6072.7529296875 76 353.0937 6414.0078125 80 382.7841 5570.2021484375 69 //

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