ACCESSION: MSBNK-AAFC-AC000594
RECORD_TITLE: Satratoxin G; 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$NAME: Satratoxin G
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₆O₁₀
CH$EXACT_MASS: 544.23084
CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O
CH$IUPAC: InChI=1S/C29H36O10/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/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+
CH$LINK: INCHIKEY GTONGKBINDTWOM-QXMOYCCXSA-N
CH$LINK: CAS 53126-63-9
CH$LINK: PUBCHEM CID:6437354
CH$LINK: CHEMSPIDER 10204342
CH$LINK: KNAPSACK C00012626
CH$LINK: COMPTOX DTXSID50891844

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$CHROMATOGRAPHY: RETENTION_TIME 3.18
AC$CHROMATOGRAPHY: NAPS_RTI 952
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 545.2376
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$SPLASH: splash10-0ac0-1940000000-2a9ffbb3dea88b8bbba4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0864 C7H11+ 9.04
  97.0654 C6H9O1+ 6.2
  99.0448 C5H7O2+ 7.51
  105.0707 C8H9+ 7.73
  107.0862 C8H11+ 6.16
  109.0654 C7H9O1+ 5.52
  111.0451 C6H7O2+ 9.4
  117.0704 C9H9+ 4.37
  119.086 C9H11+ 3.86
  121.0658 C8H9O1+ 8.28
  123.0812 C8H11O1+ 6.09
  125.0609 C7H9O2+ 9.53
  131.0866 C10H11+ 8.09
  133.0658 C9H9O1+ 7.53
  133.102 C10H13+ 6.07
  135.0807 C9H11O1+ 1.85
  139.0759 C8H11O2+ 3.88
  143.0859 C11H11+ 2.52
  145.1019 C11H13+ 4.88
  149.0962 C10H13O1+ 0.66
  157.102 C12H13+ 5.14
  159.0808 C11H11O1+ 2.2
  159.1172 C12H15+ 2.24
  161.0603 C10H9O2+ 3.68
  161.0966 C11H13O1+ 3.09
  171.1177 C13H15+ 5.0
  175.1125 C12H15O1+ 4.26
  183.117 C14H15+ 0.85
  185.1326 C14H17+ 0.56
  189.0554 C11H9O3+ 4.14
  189.1278 C13H17O1+ 2.08
  195.1175 C15H15+ 3.36
  201.1283 C14H17O1+ 4.44
  203.1438 C14H19O1+ 3.65
  213.1277 C15H17O1+ 1.38
  219.1395 C14H19O2+ 6.99
  231.1387 C15H19O2+ 3.17
  235.0614 C12H11O5+ 5.57
  249.149 C15H21O3+ 1.89
  545.2414 C29H37O10+ 6.02
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.8737 12332.0048828125 31
  59.732 13826.1796875 35
  60.6383 14242.6044921875 36
  78.2858 15200.1376953125 39
  79.0554 15399.13671875 39
  81.0709 101380.6953125 265
  93.0709 134478.046875 353
  95.0502 23404.962890625 60
  95.0855 36651.51953125 95
  97.0648 16391.84375 42
  99.0441 29909.775390625 77
  105.0699 374662.1875 985
  107.0855 61686.60546875 161
  109.0648 133545.359375 350
  111.0441 14640.9990234375 37
  117.0699 18984.6796875 48
  119.0855 25699.224609375 66
  121.0648 133028.28125 349
  123.0804 178131.828125 467
  125.0597 23264.869140625 60
  131.0855 50688.74609375 132
  133.0648 22911.634765625 59
  133.1012 16608.357421875 42
  135.0804 20894.310546875 54
  139.0754 18671.751953125 48
  143.0855 73335.8125 192
  145.1012 28227.890625 73
  149.0961 16491.908203125 42
  157.1012 75030.03125 196
  159.0804 18893.046875 48
  159.1168 33371.30859375 86
  161.0597 29444.8203125 76
  161.0961 25695.498046875 66
  162.4074 15784.0029296875 40
  165.9045 15665.150390625 40
  171.1168 75592.1171875 197
  175.1118 34144.43359375 88
  177.6301 17881.015625 46
  183.1168 73737.9296875 193
  185.1325 133910.921875 351
  189.0546 20516.931640625 53
  189.1274 20332.5546875 52
  195.1168 61322.2421875 160
  201.1274 139787.21875 366
  203.1431 33373.2890625 86
  213.1274 104436.5390625 273
  219.138 21469.203125 55
  231.138 379868.1875 999
  233.0835 30196.1328125 78
  235.0601 23592.654296875 61
  249.1485 161001.390625 422
  311.9089 16519.728515625 42
  403.5657 17916.8671875 46
  404.2832 16970.8046875 43
  502.0456 15513.0234375 39
  545.2381 24355.091796875 63
//