MassBank Record: AC000436



 Enniatin A1; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000436
RECORD_TITLE: Enniatin A1; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 210.1477 MS$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$SPLASH: splash10-03di-0290010000-124035e0c98a3f8d3ae6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 100.112 C6H14N1+ -0.88 196.1322 C11H18N1O2+ -5.16 200.1635 C11H22N1O2+ -5.08 210.1477 C12H20N1O2+ -5.54 214.1425 C11H20N1O3+ -5.95 228.1581 C12H22N1O3+ -5.81 328.21 C14H32O8+ 2.54 441.2937 C20H43N1O9+ 1.06 541.3456 C28H49N2O8+ -5.08 555.3613 C29H51N2O8+ -4.86 668.4445 C35H62N3O9+ -5.33 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 100.1121 6825462.0 44 196.1332 59363164.0 394 200.1645 8022224.0 52 210.1489 150133392.0 999 214.1438 31254494.0 207 228.1594 66115876.0 439 328.2092 6605629.0 42 441.2932 11063714.0 72 541.3483 23567708.0 155 555.364 7826468.0 51 668.4481 6860353.0 44 //

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