MassBank Record: AC000595



 Satratoxin G; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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