MassBank Record: AC000603



 Satratoxin H; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000603
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 30; 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$NAME: Satratoxin H CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 231.1381 MS$FOCUSED_ION: PRECURSOR_M/Z 529.2427 MS$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: splash10-05o1-2970000000-36351cf3d688a21069ec PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.055 C6H7+ 9.66 93.0707 C7H9+ 8.72 105.0707 C8H9+ 7.73 107.086 C8H11+ 4.3 123.0816 C8H11O1+ 9.34 127.0395 C6H7O3+ 4.2 143.0861 C11H11+ 3.91 157.1013 C12H13+ 0.69 159.1172 C12H15+ 2.24 161.0968 C11H13O1+ 4.33 173.0613 C11H9O2+ 9.2 175.0767 C11H11O2+ 7.65 183.1179 C14H15+ 5.77 185.1327 C14H17+ 1.1 186.1462 C7H22O5+ 0.13 191.0711 C11H11O3+ 4.34 195.0653 C10H11O4+ 0.62 199.0757 C13H11O2+ 1.71 201.1285 C14H17O1+ 5.44 213.1287 C15H17O1+ 6.07 217.0868 C13H13O3+ 4.04 219.0658 C12H11O4+ 2.83 219.1393 C14H19O2+ 6.08 231.1381 C15H19O2+ 0.57 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 59.1728 21369.1015625 112 60.7756 20278.7421875 106 64.0646 18719.103515625 98 69.1834 23536.908203125 124 75.0763 22143.453125 116 76.6668 22575.669921875 118 79.0542 26146.669921875 137 81.0708 29153.5078125 153 84.9959 20696.505859375 109 93.0699 26745.927734375 141 103.2827 26831.64453125 141 105.0699 158155.65625 839 107.0855 29760.6640625 157 108.1899 23274.935546875 122 123.0804 36388.171875 192 127.039 48977.1484375 259 143.0855 24885.330078125 131 157.1012 24322.876953125 128 159.1168 39719.72265625 210 161.0961 40887.203125 216 161.2612 25419.97265625 134 173.0597 34106.625 180 175.0754 33831.65625 178 183.1168 33917.05078125 179 185.1325 48546.94921875 257 186.1462 25165.201171875 132 191.0703 47169.6328125 249 195.0652 42959.11328125 227 199.0754 24242.06640625 127 199.9902 25634.73828125 135 201.1274 45906.1796875 242 208.2332 27599.359375 145 212.0433 29080.1875 153 213.1274 50142.71484375 265 217.0859 39573.81640625 209 219.0652 143877.734375 763 219.138 23783.71875 125 231.138 188148.8125 999 249.1513 75499.125 400 407.4119 26269.607421875 138 452.9305 26183.353515625 138 //

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