MassBank Record: AC000602



 Satratoxin H; 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: AC000602
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 3.25 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 231.1388 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: splash10-003s-0690020000-24a508434f7020c012ec PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0706 C6H9+ 8.78 105.0707 C8H9+ 7.73 107.0865 C8H11+ 8.96 109.0651 C7H9O1+ 2.77 123.0808 C8H11O1+ 2.84 127.0395 C6H7O3+ 4.2 143.0857 C11H11+ 1.12 149.0594 C9H9O2+ -2.07 161.097 C11H13O1+ 5.57 165.0555 C9H9O3+ 5.34 171.1174 C13H15+ 3.25 173.0603 C11H9O2+ 3.42 175.0758 C11H11O2+ 2.51 183.1178 C14H15+ 5.22 185.1332 C14H17+ 3.8 187.1116 C13H15O1+ -0.82 189.1286 C13H17O1+ 6.31 191.0711 C11H11O3+ 4.34 193.1231 C12H17O2+ 4.06 195.0663 C10H11O4+ 5.74 195.1176 C15H15+ 3.87 201.0546 C12H9O3+ -0.09 201.1281 C14H17O1+ 3.45 203.07 C12H11O3+ -1.33 203.1446 C14H19O1+ 7.59 213.128 C15H17O1+ 2.79 217.0867 C13H13O3+ 3.58 219.0662 C12H11O4+ 4.66 227.0712 C14H11O3+ 4.1 231.1388 C15H19O2+ 3.6 237.0766 C12H13O5+ 3.62 245.0813 C14H13O4+ 1.91 247.1337 C15H19O3+ 3.33 249.1497 C15H21O3+ 4.7 263.0925 C14H15O5+ 4.2 281.1029 C14H17O6+ 3.36 467.208 C27H31O7+ 3.36 485.219 C27H33O8+ 4.14 511.2361 C29H35O8+ 6.76 529.2456 C29H37O9+ 4.52 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 68.0316 23427.365234375 34 76.745 24303.38671875 35 81.0699 26959.9921875 39 93.0709 26796.224609375 39 105.0699 151386.90625 226 107.0855 119763.640625 179 109.0648 27238.5234375 39 111.0452 33076.859375 48 112.1967 23553.669921875 34 123.0804 37843.1015625 55 127.039 128727.046875 192 136.9772 22813.546875 33 143.0855 35662.4765625 52 149.0597 29235.884765625 42 161.0961 115795.5 173 165.0546 27197.013671875 39 171.1168 40194.04296875 59 173.0597 56692.81640625 84 175.0754 100355.234375 149 183.1168 28596.55859375 41 185.1325 201937.453125 302 187.1118 36480.0078125 53 189.1274 35655.58203125 52 191.0703 135079.921875 202 193.1223 148617.5625 222 195.0652 45309.2109375 67 195.1168 104123.625 155 201.0546 48181.58203125 71 201.1274 53030.23828125 78 203.0703 25443.328125 37 203.1431 46792.59375 69 213.1274 185680.703125 278 217.0859 132174.375 197 219.0652 265867.75 398 219.1403 36496.44140625 53 227.0703 39135.640625 57 231.138 665339.9375 999 237.0757 28910.44921875 42 245.0808 200734.265625 300 247.1329 52585.8828125 78 249.1485 461045.25 691 263.0914 120575.078125 180 281.102 99131.734375 147 467.2064 31041.931640625 45 485.217 116748.1171875 174 511.2326 40820.91015625 60 529.2432 628401.875 943 //

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