ACCESSION: MSBNK-AAFC-AC000593
RECORD_TITLE: Satratoxin G; 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$NAME: Satratoxin G
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.18
AC$CHROMATOGRAPHY: NAPS_RTI 952
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 545.2408
MS$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$SPLASH: splash10-0002-0490060000-488e5f058110a24c7fb0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0705 C7H9+ 6.58
  105.0707 C8H9+ 7.73
  109.0652 C7H9O1+ 3.69
  121.0654 C8H9O1+ 4.97
  123.081 C8H11O1+ 4.47
  145.1019 C11H13+ 4.88
  161.0963 C11H13O1+ 1.23
  171.1176 C13H15+ 4.42
  185.1332 C14H17+ 3.8
  191.0707 C11H11O3+ 2.25
  195.1171 C15H15+ 1.31
  201.1284 C14H17O1+ 4.94
  213.1273 C15H17O1+ -0.5
  231.1391 C15H19O2+ 4.9
  235.0591 C12H11O5+ -4.21
  249.1495 C15H21O3+ 3.89
  375.1802 C21H27O6+ -0.04
  483.204 C27H31O8+ 5.5
  527.2321 C29H35O9+ 8.62
  545.2408 C29H37O10+ 4.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  81.0711 28559.89453125 35
  93.0699 33262.99609375 41
  105.0699 129409.1328125 164
  109.0648 40414.40625 50
  121.0648 42966.35546875 54
  123.0804 92783.984375 117
  145.1012 32108.35546875 40
  157.1029 27581.171875 34
  161.0961 25025.3125 31
  171.1168 30618.255859375 38
  185.1325 89175.5234375 113
  191.0703 25946.875 32
  195.1168 33277.61328125 41
  201.1274 107840.5546875 137
  213.1274 135266.171875 172
  231.138 535087.9375 684
  235.0601 38512.98828125 48
  249.1485 300532.75 383
  375.1802 41074.3046875 51
  483.2013 27048.548828125 33
  527.2276 31616.359375 39
  545.2381 780908.25 999
//