ACCESSION: MSBNK-AAFC-AC000595
RECORD_TITLE: Satratoxin G; LC-ESI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 105.0708
MS$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$SPLASH: splash10-0abc-4910000000-f0caf7f3f5266cbf5abc
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  93.0342 C6H5O1+ 7.59
  93.0707 C7H9+ 8.72
  95.05 C6H7O1+ 8.98
  95.0864 C7H11+ 9.04
  97.0293 C5H5O2+ 9.23
  97.0654 C6H9O1+ 6.2
  99.0447 C5H7O2+ 6.5
  105.0708 C8H9+ 8.68
  107.05 C7H7O1+ 7.98
  107.0861 C8H11+ 5.23
  109.0656 C7H9O1+ 7.35
  119.086 C9H11+ 3.86
  121.0654 C8H9O1+ 4.97
  123.0809 C8H11O1+ 3.66
  125.0606 C7H9O2+ 7.13
  131.0861 C10H11+ 4.27
  133.0655 C9H9O1+ 5.28
  135.0812 C9H11O1+ 5.55
  142.0788 C11H10+ 7.64
  143.0865 C11H11+ 6.71
  145.0659 C10H9O1+ 7.6
  147.1167 C11H15+ -0.98
  156.094 C12H12+ 4.06
  157.1019 C12H13+ 4.51
  159.0813 C11H11O1+ 5.34
  159.1176 C12H15+ 4.75
  161.0606 C10H9O2+ 5.54
  161.0963 C11H13O1+ 1.23
  165.0546 C9H9O3+ -0.11
  170.1085 C13H14+ -3.05
  171.1175 C13H15+ 3.83
  173.1329 C13H17+ 2.33
  183.1174 C14H15+ 3.04
  185.1331 C14H17+ 3.26
  201.1281 C14H17O1+ 3.45
  203.1439 C14H19O1+ 4.14
  213.1281 C15H17O1+ 3.26
  231.1382 C15H19O2+ 1.0
  249.1488 C15H21O3+ 1.08
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  61.0938 13992.9619140625 37
  62.0451 16964.486328125 45
  67.0554 21406.201171875 58
  69.0344 23110.826171875 62
  71.3671 16267.8466796875 44
  78.0281 18554.01171875 50
  79.0553 35070.70703125 96
  81.0709 133775.65625 369
  91.0542 39152.765625 107
  93.0335 19042.02734375 51
  93.0699 154206.359375 425
  95.0491 37982.40234375 104
  95.0855 74836.765625 206
  97.0284 30270.681640625 82
  97.0648 18455.533203125 50
  97.1719 19431.029296875 52
  99.0441 29811.3203125 81
  105.0699 361201.4375 999
  107.0491 30787.87890625 84
  107.0855 40444.32421875 110
  109.0648 104699.4296875 288
  118.8604 16979.16796875 46
  119.0855 27182.732421875 74
  121.0648 102065.5078125 281
  123.0804 145970.140625 403
  125.0597 26320.951171875 71
  131.0855 23365.322265625 63
  133.0648 21642.4296875 58
  135.0804 21461.876953125 58
  142.0777 24298.396484375 66
  143.0855 103705.515625 286
  145.0648 26111.875 71
  147.1168 19884.099609375 54
  151.4038 18671.109375 50
  156.0934 26968.939453125 73
  157.1012 38097.26953125 104
  159.0804 19601.03515625 53
  159.1168 44158.33203125 121
  161.0597 22871.96484375 62
  161.0961 18266.248046875 49
  165.0546 19326.685546875 52
  170.109 22578.298828125 61
  171.1168 29749.75390625 81
  173.1325 37391.21484375 102
  183.1168 28601.46484375 78
  185.1325 84506.0859375 232
  201.1274 43488.26171875 119
  203.1431 31738.08984375 86
  213.1274 20726.333984375 56
  231.138 93315.203125 257
  249.1485 18166.220703125 49
//