MassBank Record: AC000605



 Satratoxin H; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000605
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H36O9 CH$EXACT_MASS: 528.23593 CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@@]([C@@H]4O)(/C=C/C=C/C(=O)OC5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O CH$IUPAC: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1 CH$LINK: INCHIKEY MUACSCLQRGEGOE-MOCAONITSA-N CH$LINK: CAS 53126-64-0 CH$LINK: PUBCHEM CID:56928155 CH$LINK: CHEMSPIDER 16736977 CH$LINK: KNAPSACK C00012628
AC$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 3.25 AC$CHROMATOGRAPHY: NAPS_RTI 989 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0707 MS$FOCUSED_ION: PRECURSOR_M/Z 529.2427 MS$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: splash10-052f-7900000000-06a18e2eb831dbad51a9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0551 C7H7+ 9.49 93.0706 C7H9+ 7.65 95.05 C6H7O1+ 8.98 105.0707 C8H9+ 7.73 107.0501 C7H7O1+ 8.91 109.0656 C7H9O1+ 7.35 117.0709 C9H9+ 8.64 119.0864 C9H11+ 7.22 129.0702 C10H9+ 2.42 133.0654 C9H9O1+ 4.52 142.0784 C11H10+ 4.83 143.0866 C11H11+ 7.41 145.1022 C11H13+ 6.95 173.0603 C11H9O2+ 3.42 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 55.0554 20743.08984375 127 58.9604 15277.794921875 93 65.0979 16858.083984375 103 69.0342 16107.4794921875 98 79.0552 78850.6484375 487 81.0708 30414.412109375 187 83.0503 23503.724609375 144 91.0542 124974.265625 772 93.0699 73825.7578125 456 94.9832 19838.134765625 121 95.0491 36233.7734375 223 105.0699 161496.859375 999 107.0491 21728.423828125 133 109.0648 22953.064453125 141 111.8211 19558.201171875 120 117.0699 27465.265625 169 119.0855 33996.75 209 129.0699 19966.52734375 122 133.0648 43482.8203125 268 142.0777 20731.3046875 127 143.0855 26340.41796875 162 144.6812 17026.130859375 104 145.1012 22588.265625 138 148.2863 18743.5625 115 173.0597 81557.46875 504 246.9985 17856.4296875 109 271.9398 18169.28125 111 //

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