MassBank Record: AC000609



 Satratoxin H; 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: AC000609
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H36O9 CH$EXACT_MASS: 528.23593 CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@@]([C@@H]4O)(/C=C/C=C/C(=O)OC5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O CH$IUPAC: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1 CH$LINK: INCHIKEY MUACSCLQRGEGOE-MOCAONITSA-N CH$LINK: CAS 53126-64-0 CH$LINK: PUBCHEM CID:56928155 CH$LINK: CHEMSPIDER 16736977 CH$LINK: KNAPSACK C00012628
AC$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 3.25 AC$CHROMATOGRAPHY: NAPS_RTI 989 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 119.0863 MS$FOCUSED_ION: PRECURSOR_M/Z 551.2246 MS$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: splash10-066u-6900000000-acede0db3cd30b0d6261 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0551 C7H7+ 9.49 95.0862 C7H11+ 6.94 105.0706 C8H9+ 6.78 109.0294 C6H5O2+ 9.14 117.0706 C9H9+ 6.08 119.0863 C9H11+ 6.38 131.0858 C10H11+ 1.98 141.1257 C7H18O1Na1+ 4.95 143.0859 C11H11+ 2.52 159.1165 C12H15+ -2.16 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 64.9757 8123.05029296875 111 67.0552 15320.396484375 211 67.4004 7416.43798828125 101 68.4822 6309.84521484375 86 79.0552 42588.3515625 588 81.0708 11308.5400390625 155 83.0503 16193.0986328125 223 91.0542 20458.34375 282 93.071 34502.88671875 476 95.0501 12860.6982421875 177 95.0855 8952.4521484375 122 105.0699 61534.65234375 850 109.0284 7884.27587890625 108 110.8353 7319.771484375 100 117.0699 12497.38671875 171 119.0855 72248.3671875 999 131.0855 11316.7724609375 155 141.125 7797.75732421875 106 143.0855 30075.6015625 415 151.7916 8942.9228515625 122 159.1168 10297.5146484375 141 187.5777 8714.0458984375 119 218.3309 9058.0361328125 124 274.6459 11720.7138671875 161 310.2688 8269.74609375 113 416.0237 8768.935546875 120 //

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