MassBank Record: AC000581



 Beauvericin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000581
RECORD_TITLE: Beauvericin; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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 384.1764 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: splash10-053r-0049013050-a05db1c0837e7d59f436 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 134.0958 C9H12N1+ -4.74 202.0829 C9H14O5+ -3.31 216.1374 C14H18N1O1+ -4.17 244.1322 C15H18N1O2+ -4.15 266.1139 C12H16N3O4+ 1.43 284.1244 C12H18N3O5+ 1.12 384.1764 C17H26N3O7+ -0.29 402.187 C17H28N3O8+ -0.18 545.2601 C27H40N1O9Na1+ 1.06 645.3116 C45H40N3Na1+ 0.2 806.3947 C45H57N3O9Na1+ -4.97 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 134.0964 7978047.0 56 202.0836 5590373.5 39 216.1383 5161433.5 36 244.1332 7212874.5 50 266.1135 28631676.0 204 284.1241 15606461.0 111 384.1765 139053216.0 999 402.1871 8498558.0 60 545.2595 16789170.0 119 645.3115 48967876.0 351 806.3987 87849120.0 630 //

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