MassBank Record: AC000470



 Enniatin B1; 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: AC000470
RECORD_TITLE: Enniatin B1; 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$NAME: Enniatin B1 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C34H59N3O9 CH$EXACT_MASS: 653.42513 CH$SMILES: CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C CH$IUPAC: InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 CH$LINK: INCHIKEY UQCSETXJXJTMKO-UMURLBKASA-N CH$LINK: CAS 19914-20-6 CH$LINK: PUBCHEM CID:11262300 CH$LINK: CHEMSPIDER 9437321 CH$LINK: KNAPSACK C00018906 CH$LINK: COMPTOX DTXSID70891861
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$CHROMATOGRAPHY: RETENTION_TIME 5.18 AC$CHROMATOGRAPHY: NAPS_RTI 2021 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 218.1141 MS$FOCUSED_ION: PRECURSOR_M/Z 676.4138 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$SPLASH: splash10-00kr-3695000000-64240ae35cf0ee0f989e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0494 C5H7O1+ 3.06 86.0966 C5H12N1+ 1.9 98.0965 C6H12N1+ 0.65 100.1121 C6H14N1+ 0.12 123.0413 C5H8O2Na1+ -2.86 141.0515 C3H8N3O2Na1+ 4.52 154.083 C5H14O5+ -3.69 168.1375 C10H18N1O1+ -4.77 182.1531 C11H20N1O1+ -4.69 196.1323 C11H18N1O2+ -4.65 210.1478 C12H20N1O2+ -5.06 218.1141 C8H16N3O4+ 2.66 232.1296 C9H18N3O4+ 1.84 236.1245 C8H18N3O5+ 1.77 250.1401 C9H20N3O5+ 1.46 254.1351 C8H20N3O6+ 1.79 322.1612 C12H24N3O7+ 1.06 336.1765 C13H26N3O7+ -0.03 350.192 C14H28N3O7+ -0.46 354.187 C13H28N3O8+ -0.2 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 83.0491 29038266.0 166 86.0964 98670304.0 568 98.0964 6878741.0 38 100.1121 70877720.0 407 123.0417 24181914.0 138 141.0509 26269100.0 150 154.0836 11840213.0 67 168.1383 58063116.0 333 182.154 30955690.0 177 196.1332 61925368.0 356 210.1489 29717414.0 170 218.1135 173349152.0 999 232.1292 92089544.0 530 236.1241 45132648.0 259 250.1397 19066608.0 108 254.1346 8526541.0 48 322.1609 8541765.0 48 336.1765 138977600.0 800 350.1922 60422776.0 347 354.1871 8010489.0 45 //

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