MassBank Record: AC000438



 Enniatin A1; 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: AC000438
RECORD_TITLE: Enniatin A1; 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$NAME: Enniatin A1 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C35H61N3O9 CH$EXACT_MASS: 667.44079 CH$SMILES: CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C CH$IUPAC: InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 CH$LINK: INCHIKEY OWUREPXBPJFMOK-CIRFPNLUSA-N CH$LINK: CAS 4530-21-6 CH$LINK: PUBCHEM CID:57339253 CH$LINK: CHEMSPIDER 28184660 CH$LINK: KNAPSACK C00018907 CH$LINK: COMPTOX DTXSID50891864
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$CHROMATOGRAPHY: RETENTION_TIME 5.85 AC$CHROMATOGRAPHY: NAPS_RTI 1998 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 100.112 MS$FOCUSED_ION: PRECURSOR_M/Z 668.4475 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$SPLASH: splash10-0w29-1791000000-9e6b19541397e803f642 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0966 C5H12N1+ 1.9 100.112 C6H14N1+ -0.88 186.1479 C10H20N1O2+ -5.18 196.1322 C11H18N1O2+ -5.16 200.1634 C11H22N1O2+ -5.58 210.1477 C12H20N1O2+ -5.54 214.1425 C11H20N1O3+ -5.95 228.1582 C12H22N1O3+ -5.37 314.1945 C13H30O8+ 3.14 328.2101 C14H32O8+ 2.85 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 86.0964 34805512.0 423 100.1121 82020032.0 999 186.1489 16446728.0 199 196.1332 32087626.0 390 200.1645 33149632.0 403 210.1489 72254856.0 879 214.1438 23771942.0 288 228.1594 35467612.0 431 314.1935 11126667.0 134 328.2092 13919733.0 168 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)