ACCESSION: MSBNK-AAFC-AC000596
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 105.0708
MS$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$SPLASH: splash10-0537-6900000000-e2e294709bf7747a6466
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0864 C7H11+ 9.04
  97.0293 C5H5O2+ 9.23
  97.0653 C6H9O1+ 5.17
  99.0447 C5H7O2+ 6.5
  105.0708 C8H9+ 8.68
  107.0863 C8H11+ 7.1
  109.0655 C7H9O1+ 6.44
  117.0705 C9H9+ 5.23
  119.0863 C9H11+ 6.38
  121.0656 C8H9O1+ 6.62
  123.0809 C8H11O1+ 3.66
  128.0628 C10H8+ 5.76
  129.0705 C10H9+ 4.74
  131.0863 C10H11+ 5.8
  133.066 C9H9O1+ 9.03
  141.07 C11H9+ 0.79
  142.0783 C11H10+ 4.12
  143.0862 C11H11+ 4.61
  144.0937 C11H12+ 2.32
  145.0659 C10H9O1+ 7.6
  145.1011 C11H13+ -0.63
  147.0813 C10H11O1+ 5.78
  155.0863 C12H11+ 4.9
  157.1019 C12H13+ 4.51
  159.1175 C12H15+ 4.12
  161.0612 C10H9O2+ 9.26
  161.0971 C11H13O1+ 6.2
  165.0705 C13H9+ 3.71
  168.0939 C13H12+ 3.18
  171.1174 C13H15+ 3.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.2337 15703.8642578125 35
  51.0339 13883.4208984375 31
  53.0398 17025.56640625 38
  67.0553 74373.6171875 171
  69.0345 20962.84375 47
  73.2215 14212.8876953125 31
  79.0553 120838.8828125 278
  80.8772 14027.6474609375 31
  81.0708 178338.484375 412
  82.3842 14883.3955078125 33
  91.0552 177996.21875 411
  93.0709 144338.78125 333
  95.0502 134379.609375 310
  95.0855 117490.46875 271
  97.0284 38399.87109375 87
  97.0648 18168.5078125 41
  99.0441 27469.623046875 62
  105.0699 431724.84375 999
  107.0855 36892.8359375 84
  109.0648 76025.484375 175
  117.0699 38353.3359375 87
  119.0855 80663.359375 185
  121.0648 95079.1796875 219
  123.0804 113236.2109375 261
  128.0621 21029.70703125 47
  129.0699 27478.734375 62
  131.0855 111995.4375 258
  133.0648 28887.048828125 65
  141.0699 27927.244140625 63
  142.0777 38513.58984375 88
  143.0855 115356.2109375 266
  144.0934 16695.908203125 37
  145.0648 33296.60546875 76
  145.1012 27732.79296875 63
  147.0804 22536.85546875 51
  155.0855 25125.771484375 57
  157.1012 34766.8125 79
  159.1168 17507.01953125 39
  161.0597 26487.658203125 60
  161.0961 25956.60546875 59
  165.0699 31540.537109375 72
  168.0934 21015.8203125 47
  171.1168 23709.306640625 53
  340.6464 18883.15234375 42
//