MassBank Record: AC000596



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

ACCESSION: AC000596
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 105.0708 MS$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$SPLASH: splash10-0537-6900000000-e2e294709bf7747a6466 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 95.0864 C7H11+ 9.04 97.0293 C5H5O2+ 9.23 97.0653 C6H9O1+ 5.17 99.0447 C5H7O2+ 6.5 105.0708 C8H9+ 8.68 107.0863 C8H11+ 7.1 109.0655 C7H9O1+ 6.44 117.0705 C9H9+ 5.23 119.0863 C9H11+ 6.38 121.0656 C8H9O1+ 6.62 123.0809 C8H11O1+ 3.66 128.0628 C10H8+ 5.76 129.0705 C10H9+ 4.74 131.0863 C10H11+ 5.8 133.066 C9H9O1+ 9.03 141.07 C11H9+ 0.79 142.0783 C11H10+ 4.12 143.0862 C11H11+ 4.61 144.0937 C11H12+ 2.32 145.0659 C10H9O1+ 7.6 145.1011 C11H13+ -0.63 147.0813 C10H11O1+ 5.78 155.0863 C12H11+ 4.9 157.1019 C12H13+ 4.51 159.1175 C12H15+ 4.12 161.0612 C10H9O2+ 9.26 161.0971 C11H13O1+ 6.2 165.0705 C13H9+ 3.71 168.0939 C13H12+ 3.18 171.1174 C13H15+ 3.25 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 50.2337 15703.8642578125 35 51.0339 13883.4208984375 31 53.0398 17025.56640625 38 67.0553 74373.6171875 171 69.0345 20962.84375 47 73.2215 14212.8876953125 31 79.0553 120838.8828125 278 80.8772 14027.6474609375 31 81.0708 178338.484375 412 82.3842 14883.3955078125 33 91.0552 177996.21875 411 93.0709 144338.78125 333 95.0502 134379.609375 310 95.0855 117490.46875 271 97.0284 38399.87109375 87 97.0648 18168.5078125 41 99.0441 27469.623046875 62 105.0699 431724.84375 999 107.0855 36892.8359375 84 109.0648 76025.484375 175 117.0699 38353.3359375 87 119.0855 80663.359375 185 121.0648 95079.1796875 219 123.0804 113236.2109375 261 128.0621 21029.70703125 47 129.0699 27478.734375 62 131.0855 111995.4375 258 133.0648 28887.048828125 65 141.0699 27927.244140625 63 142.0777 38513.58984375 88 143.0855 115356.2109375 266 144.0934 16695.908203125 37 145.0648 33296.60546875 76 145.1012 27732.79296875 63 147.0804 22536.85546875 51 155.0855 25125.771484375 57 157.1012 34766.8125 79 159.1168 17507.01953125 39 161.0597 26487.658203125 60 161.0961 25956.60546875 59 165.0699 31540.537109375 72 168.0934 21015.8203125 47 171.1168 23709.306640625 53 340.6464 18883.15234375 42 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)