MassBank Record: AC000465



 Enniatin B1; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000465
RECORD_TITLE: Enniatin B1; LC-ESI-ITFT; MS2; CE: 35; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.18 AC$CHROMATOGRAPHY: NAPS_RTI 2021 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 86.0965 MS$FOCUSED_ION: PRECURSOR_M/Z 654.4319 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$SPLASH: splash10-0gw1-4971000000-7ed1590b2572c547ab96 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0965 C5H12N1+ 0.74 100.1119 C6H14N1+ -1.88 168.1372 C10H18N1O1+ -6.55 186.1477 C10H20N1O2+ -6.25 196.132 C11H18N1O2+ -6.18 200.1633 C11H22N1O2+ -6.08 210.1476 C12H20N1O2+ -6.01 214.1423 C8H22O6+ 5.67 228.158 C9H24O6+ 5.53 314.1942 C13H30O8+ 2.18 328.2098 C14H32O8+ 1.93 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 86.0964 140421760.0 999 100.1121 81916768.0 582 168.1383 5784583.5 40 186.1489 64899024.0 461 196.1332 131076120.0 932 200.1645 31231564.0 221 210.1489 74418528.0 528 214.1411 90011440.0 640 228.1567 33963728.0 240 314.1935 38835592.0 275 328.2092 12827486.0 90 //

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