ACCESSION: MSBNK-AAFC-AC000600
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 105.0707
MS$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$SPLASH: splash10-05mo-6900000000-5a61f901597fd3d6c9ec
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  93.0708 C7H9+ 9.8
  95.05 C6H7O1+ 8.98
  95.0863 C7H11+ 7.99
  105.0707 C8H9+ 7.73
  107.0496 C7H7O1+ 4.24
  107.0863 C8H11+ 7.1
  109.0654 C7H9O1+ 5.52
  115.0552 C9H7+ 8.38
  117.0707 C9H9+ 6.94
  119.0863 C9H11+ 6.38
  121.0654 C8H9O1+ 4.97
  123.0811 C8H11O1+ 5.28
  128.0627 C10H8+ 4.98
  129.0706 C10H9+ 5.52
  131.0862 C10H11+ 5.03
  133.065 C9H9O1+ 1.52
  133.102 C10H13+ 6.07
  135.0811 C9H11O1+ 4.81
  136.0155 C7H4O3+ 0.09
  142.0783 C11H10+ 4.12
  143.086 C11H11+ 3.21
  145.1016 C11H13+ 2.81
  147.0811 C10H11O1+ 4.42
  149.0968 C10H13O1+ 4.68
  157.1019 C12H13+ 4.51
  159.0791 C9H12O1Na1+ 6.63
  159.1173 C12H15+ 2.87
  171.118 C13H15+ 6.76
  231.1394 C15H19O2+ 6.2
  273.0186 C17H5O4+ 1.38
  326.066 C14H14O9+ 8.56
  353.0926 C25H14O1Na1+ -3.11
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.2636 3886.31884765625 48
  64.2411 4212.40283203125 52
  65.0393 5389.73681640625 67
  67.0553 30244.599609375 383
  69.0346 11064.33203125 139
  71.6084 4520.25537109375 56
  79.0552 32964.08203125 418
  81.071 43914.6015625 557
  91.0542 40153.3125 509
  93.0699 57847.64453125 734
  95.0491 63762.14453125 810
  95.0855 20218.4921875 256
  105.0699 78602.4140625 999
  107.0491 6520.02294921875 81
  107.0855 23011.017578125 291
  109.0648 5824.35009765625 73
  115.0542 5656.01806640625 70
  117.0699 12207.3330078125 154
  119.0855 64694.85546875 822
  121.0648 11668.5380859375 147
  123.0804 8015.294921875 100
  128.0621 8923.2763671875 112
  129.0699 11688.7666015625 147
  131.0855 24066.021484375 305
  133.0648 8041.697265625 101
  133.1012 21493.732421875 272
  135.0804 11554.2001953125 145
  136.0155 5033.68212890625 63
  142.0777 6761.33935546875 85
  143.0855 32863.421875 417
  145.1012 8478.7958984375 106
  147.0804 19699.701171875 249
  149.0961 8950.0947265625 112
  157.1012 8001.49560546875 100
  159.078 5409.95556640625 67
  159.1168 28523.15234375 361
  171.1168 6886.62890625 86
  231.138 10418.6318359375 131
  273.0182 4833.83349609375 60
  326.0632 6072.7529296875 76
  353.0937 6414.0078125 80
  382.7841 5570.2021484375 69
//