MassBank Record: AC000451



 Enniatin A; 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: AC000451
RECORD_TITLE: Enniatin A; 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$NAME: Enniatin A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C36H63N3O9 CH$EXACT_MASS: 681.45644 CH$SMILES: CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C CH$IUPAC: InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1 CH$LINK: INCHIKEY TWHBYJSVDCWICV-BHZTXFQCSA-N CH$LINK: CAS 2503-13-1 CH$LINK: PUBCHEM CID:57339252 CH$LINK: CHEMSPIDER 28184659
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$CHROMATOGRAPHY: RETENTION_TIME 6.67 AC$CHROMATOGRAPHY: NAPS_RTI 828 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 704.4437 MS$FOCUSED_ION: PRECURSOR_M/Z 704.4451 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$SPLASH: splash10-0udi-0002010900-90acc63369d262f60899 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 210.1483 C12H20N1O2+ -2.68 232.1302 C11H20O5+ -1.4 350.1929 C16H30O8+ -1.75 368.2036 C16H32O9+ -1.29 477.2928 C23H43N1O9+ -0.91 577.3447 C29H50N2O8Na1+ -2.15 704.4437 C36H63N3O9Na1+ -2.79 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 210.1489 22961100.0 33 232.1305 46827680.0 69 350.1935 193557632.0 290 368.2041 25981468.0 38 477.2932 26963370.0 39 577.3459 127439584.0 190 704.4457 664030016.0 999 //

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)