MassBank Record: AC000608



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

ACCESSION: AC000608
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 3.25 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 551.2291 MS$FOCUSED_ION: PRECURSOR_M/Z 551.2246 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ 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: splash10-0uk9-3749050000-ffbbe8459492893fa894 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 105.0708 C8H9+ 8.68 119.0863 C9H11+ 6.38 121.0658 C8H9O1+ 8.28 121.102 C9H13+ 6.67 145.1019 C11H13+ 4.88 157.1004 C12H13+ -5.04 159.1178 C12H15+ 6.01 193.0479 C8H10O4Na1+ 4.02 231.064 C13H11O4+ -5.11 231.1382 C15H19O2+ 1.0 241.0481 C12H10O4Na1+ 4.05 259.058 C12H12O5Na1+ 1.21 259.0941 C13H16O4Na1+ 0.08 271.1313 C15H20O3Na1+ 3.05 275.0912 C15H15O5+ -0.71 303.0849 C14H16O6Na1+ 3.3 321.0956 C14H18O7Na1+ 3.54 551.2291 C29H36O9Na1+ 7.17 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 55.364 7017.880859375 55 66.5551 7350.39794921875 57 73.2876 6409.3515625 50 79.0554 12148.11328125 96 93.071 40808.10546875 325 95.0503 11298.0166015625 89 105.0699 30126.119140625 239 115.3613 6521.60546875 51 119.0855 38755.4765625 308 121.0648 12305.400390625 97 121.1012 11292.7841796875 89 137.4562 8033.4033203125 63 143.087 11949.03515625 94 145.1012 9252.5107421875 73 157.1012 9471.26171875 74 159.1168 8687.82421875 68 193.0471 43238.11328125 344 231.0652 10835.6611328125 85 231.138 9420.5478515625 74 241.0471 15350.005859375 121 259.0577 13161.1904296875 104 259.0941 9748.5869140625 76 271.1305 43801.56640625 349 275.0914 16873.2109375 133 303.0839 118866.7890625 949 321.0945 107828.9296875 861 546.2128 8169.68212890625 64 551.2252 125033.75 999 //

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