MassBank Record: AC000582



 Beauvericin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000582
RECORD_TITLE: Beauvericin; LC-ESI-ITFT; MS2; CE: 50; 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 Reference Standard (Level 1)

CH$NAME: Beauvericin CH$NAME: (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C45H57N3O9 CH$EXACT_MASS: 783.40948 CH$SMILES: CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C CH$IUPAC: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 CH$LINK: INCHIKEY GYSCAQFHASJXRS-FFCOJMSVSA-N CH$LINK: CAS 26048-05-5 CH$LINK: PUBCHEM CID:3007984 CH$LINK: CHEMSPIDER 2277520 CH$LINK: KNAPSACK C00027924 CH$LINK: COMPTOX DTXSID00891834
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$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 4.65 AC$CHROMATOGRAPHY: NAPS_RTI 1780 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 134.096 MS$FOCUSED_ION: PRECURSOR_M/Z 806.3982 MS$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: splash10-001i-0792000000-9e21e6b605e16f006e31 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0496 C5H7O1+ 5.47 123.0414 C5H8O2Na1+ -2.05 134.096 C9H12N1+ -3.25 141.0515 C3H8N3O2Na1+ 4.52 156.0779 C8H12O3+ -1.26 202.0835 C9H14O5+ -0.34 216.1378 C14H18N1O1+ -2.32 244.1316 C13H19N1O2Na1+ 3.24 266.1141 C12H16N3O4+ 2.18 284.1248 C14H20O6+ -2.23 302.1359 C14H22O7+ -0.32 384.1771 C17H26N3O7+ 1.54 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 83.0491 66209.4296875 162 123.0417 19384.15234375 47 134.0964 403805.03125 999 141.0509 17834.279296875 43 156.0781 82653.46875 203 202.0836 123328.0078125 304 216.1383 82520.5625 203 244.1308 48646.609375 119 266.1135 252861.53125 625 284.1254 112725.0546875 278 302.136 19221.314453125 46 384.1765 164497.296875 406 //

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