MassBank Record: AC000604



 Satratoxin H; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000604
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 105.0706 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: splash10-0a7l-2910000000-305bae42bc026310f055 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.055 C7H7+ 8.39 93.0708 C7H9+ 9.8 95.05 C6H7O1+ 8.98 105.0706 C8H9+ 6.78 107.0865 C8H11+ 8.96 109.0655 C7H9O1+ 6.44 117.0707 C9H9+ 6.94 121.0652 C8H9O1+ 3.32 123.0812 C8H11O1+ 6.09 125.0604 C7H9O2+ 5.53 127.0399 C6H7O3+ 7.35 133.0655 C9H9O1+ 5.28 133.1017 C10H13+ 3.82 139.0397 C7H7O3+ 5.28 143.0862 C11H11+ 4.61 145.0659 C10H9O1+ 7.6 147.0814 C10H11O1+ 6.46 149.0604 C9H9O2+ 4.64 157.102 C12H13+ 5.14 161.0965 C11H13O1+ 2.47 175.0764 C11H11O2+ 5.94 183.1172 C14H15+ 1.94 185.133 C14H17+ 2.72 189.0912 C12H13O2+ 0.99 191.071 C11H11O3+ 3.82 195.1185 C15H15+ 8.49 199.0767 C13H11O2+ 6.73 199.1132 C14H15O1+ 7.26 201.0556 C12H9O3+ 4.88 201.1267 C14H17O1+ -3.51 219.0661 C12H11O4+ 4.2 231.1393 C15H19O2+ 5.76 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 60.5828 13187.310546875 93 79.0555 17332.55859375 123 81.0708 75214.15625 540 83.0502 24520.1484375 175 91.0542 20953.337890625 149 93.0699 27552.62109375 197 95.0491 28419.001953125 203 105.0699 138939.5 999 106.543 17329.962890625 123 107.0504 15504.7109375 110 107.0855 26169.0859375 187 109.0648 30427.78125 218 115.3045 17021.93359375 121 117.0699 23238.521484375 166 121.0648 18255.689453125 130 123.0804 25120.66796875 179 125.0597 13960.9462890625 99 127.039 31032.453125 222 133.0648 28473.9375 203 133.1012 17365.634765625 123 139.039 18935.298828125 135 143.0855 77394.8203125 556 145.0648 34644.59765625 248 147.0804 31210.40625 223 149.0597 26791.33984375 191 157.1012 30921.158203125 221 161.0961 59603.1875 427 175.0754 66348.390625 476 183.1168 34322.5703125 246 185.1325 29462.66015625 211 189.091 18195.5859375 129 191.0703 26475.759765625 189 195.1168 19191.271484375 137 199.0754 19686.796875 140 199.1118 27724.677734375 198 201.0546 34548.9921875 247 201.1274 20429.95703125 146 217.0881 22037.767578125 157 219.0652 20692.388671875 147 231.138 25954.375 185 //

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