MassBank Record: AC000593



 Satratoxin G; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000593
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 545.2408 MS$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$SPLASH: splash10-0002-0490060000-488e5f058110a24c7fb0 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0705 C7H9+ 6.58 105.0707 C8H9+ 7.73 109.0652 C7H9O1+ 3.69 121.0654 C8H9O1+ 4.97 123.081 C8H11O1+ 4.47 145.1019 C11H13+ 4.88 161.0963 C11H13O1+ 1.23 171.1176 C13H15+ 4.42 185.1332 C14H17+ 3.8 191.0707 C11H11O3+ 2.25 195.1171 C15H15+ 1.31 201.1284 C14H17O1+ 4.94 213.1273 C15H17O1+ -0.5 231.1391 C15H19O2+ 4.9 235.0591 C12H11O5+ -4.21 249.1495 C15H21O3+ 3.89 375.1802 C21H27O6+ -0.04 483.204 C27H31O8+ 5.5 527.2321 C29H35O9+ 8.62 545.2408 C29H37O10+ 4.92 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 81.0711 28559.89453125 35 93.0699 33262.99609375 41 105.0699 129409.1328125 164 109.0648 40414.40625 50 121.0648 42966.35546875 54 123.0804 92783.984375 117 145.1012 32108.35546875 40 157.1029 27581.171875 34 161.0961 25025.3125 31 171.1168 30618.255859375 38 185.1325 89175.5234375 113 191.0703 25946.875 32 195.1168 33277.61328125 41 201.1274 107840.5546875 137 213.1274 135266.171875 172 231.138 535087.9375 684 235.0601 38512.98828125 48 249.1485 300532.75 383 375.1802 41074.3046875 51 483.2013 27048.548828125 33 527.2276 31616.359375 39 545.2381 780908.25 999 //

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