ACCESSION: MSBNK-AAFC-AC000599
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 40; 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$NAME: Satratoxin G
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.18
AC$CHROMATOGRAPHY: NAPS_RTI 952
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 567.2195
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$SPLASH: splash10-01q9-3980010000-bc456dadd2b083076d5c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0707 C7H9+ 8.72
  105.0705 C8H9+ 5.82
  107.0864 C8H11+ 8.03
  109.0657 C7H9O1+ 8.27
  117.0704 C9H9+ 4.37
  119.086 C9H11+ 3.86
  121.0654 C8H9O1+ 4.97
  121.102 C9H13+ 6.67
  123.0814 C8H11O1+ 7.72
  131.0861 C10H11+ 4.27
  133.1014 C10H13+ 1.56
  135.0811 C9H11O1+ 4.81
  143.086 C11H11+ 3.21
  145.1018 C11H13+ 4.19
  147.0807 C10H11O1+ 1.7
  147.1174 C11H15+ 3.78
  149.0968 C10H13O1+ 4.68
  157.1019 C12H13+ 4.51
  159.1175 C12H15+ 4.12
  161.0969 C11H13O1+ 4.95
  161.1329 C12H17+ 2.51
  167.0318 C6H8O4Na1+ 1.96
  175.1487 C13H19+ 3.15
  185.133 C14H17+ 2.72
  187.1118 C13H15O1+ 0.25
  189.1279 C13H17O1+ 2.61
  193.0479 C8H10O4Na1+ 4.02
  203.1438 C14H19O1+ 3.65
  219.0636 C10H12O4Na1+ 3.76
  231.1389 C15H19O2+ 4.03
  245.0792 C12H14O4Na1+ 3.15
  249.0735 C11H14O5Na1+ 0.65
  253.1213 C17H17O2+ -4.01
  263.0899 C12H16O5Na1+ 3.46
  271.1314 C15H20O3Na1+ 3.42
  275.0537 C12H12O6Na1+ 4.01
  293.0642 C12H14O7Na1+ 3.56
  293.0988 C13H18O6Na1+ -2.57
  319.0798 C14H16O7Na1+ 3.1
  523.1965 C29H31O9+ 0.48
  567.2228 C29H36O10Na1+ 4.83
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  67.0551 11914.75 39
  69.0345 10664.296875 35
  79.0553 28531.490234375 96
  81.0708 58553.1796875 200
  91.0552 13053.8251953125 43
  93.0699 46752.421875 159
  95.0502 57895.6953125 197
  95.0865 42866.09375 146
  105.0699 64905.5 221
  107.0855 32876.3984375 111
  109.0648 11075.619140625 37
  117.0699 12059.64453125 40
  119.0855 73814.6640625 252
  121.0648 42989.85546875 146
  121.1012 13840.8896484375 46
  123.0804 11311.6552734375 37
  131.0855 37322.4140625 127
  133.1012 29690.1640625 100
  135.0804 12280.888671875 41
  143.0855 50736.9609375 173
  145.1012 24259.384765625 82
  147.0804 40111.37890625 136
  147.1168 28205.90234375 95
  149.0961 26880.419921875 91
  157.1012 29205.439453125 99
  159.1168 67420.4609375 230
  161.0961 27274.2578125 92
  161.1325 13516.9365234375 45
  167.0315 11518.2041015625 38
  175.1481 31494.89453125 107
  185.1325 34526.2109375 117
  187.1118 11096.2412109375 37
  189.1274 10878.1533203125 36
  193.0471 26456.533203125 89
  203.1431 37866.99609375 128
  219.0628 71199.171875 243
  231.138 291286.28125 999
  245.0784 11031.25 36
  249.0733 12937.02734375 43
  253.1223 21371.708984375 72
  263.089 196928.203125 675
  271.1305 9624.296875 32
  275.0526 79573.21875 272
  293.0632 25542.896484375 86
  293.0996 12573.880859375 42
  319.0788 22744.697265625 77
  523.1963 79211.59375 270
  567.2201 53374.02734375 182
//