MassBank Record: AC000584



 Satratoxin F; 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: AC000584
RECORD_TITLE: Satratoxin F; 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$NAME: Satratoxin F CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H34O10 CH$EXACT_MASS: 542.21518 CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C CH$IUPAC: InChI=1S/C29H34O10/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/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5- CH$LINK: INCHIKEY SJCPVUVBUQDGKN-VXWIUBPCSA-N CH$LINK: CAS 73513-01-6 CH$LINK: PUBCHEM CID:101307900 CH$LINK: CHEMSPIDER 10204343 CH$LINK: KNAPSACK C00012627
AC$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 3.45 AC$CHROMATOGRAPHY: NAPS_RTI 1083 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 543.2247 MS$FOCUSED_ION: PRECURSOR_M/Z 543.2219 MS$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: splash10-000y-0390060000-dbb7b4915cca706bcb6c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 99.0448 C5H7O2+ 7.51 105.0703 C8H9+ 3.92 109.0656 C7H9O1+ 7.35 121.0655 C8H9O1+ 5.8 123.0809 C8H11O1+ 3.66 125.0605 C7H9O2+ 6.33 151.0397 C8H7O3+ 4.86 185.1332 C14H17+ 3.8 201.1278 C14H17O1+ 1.96 203.1438 C14H19O1+ 3.65 213.1279 C15H17O1+ 2.32 231.1386 C15H19O2+ 2.73 247.134 C15H19O3+ 4.54 249.0769 C13H13O5+ 4.65 249.1496 C15H21O3+ 4.29 525.2153 C29H33O9+ 6.47 543.2247 C29H35O10+ 4.12 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 99.0441 21480.7109375 36 105.0699 81939.515625 142 109.0648 42225.765625 72 121.0648 40868.28515625 70 123.0804 57282.71875 99 125.0597 20877.9609375 35 151.039 70357.8515625 122 185.1325 60784.6875 105 201.1274 58204.484375 100 203.1431 18768.572265625 31 213.1274 110776.125 192 231.138 308753.59375 539 247.1329 49025.32421875 84 249.0757 181223.53125 316 249.1485 145786.03125 254 525.2119 68736.2890625 119 543.2225 571492.5625 999 //

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