MassBank Record: AC000443



 Enniatin A1; 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: AC000443
RECORD_TITLE: Enniatin A1; 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$NAME: Enniatin A1 CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 5.85 AC$CHROMATOGRAPHY: NAPS_RTI 1998 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 232.1297 MS$FOCUSED_ION: PRECURSOR_M/Z 690.4295 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$SPLASH: splash10-0ue9-1794000000-0dce191c0b9b023186cf PK$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+ 0.12 122.0936 C5H14O3+ -1.21 123.0413 C5H8O2Na1+ -2.86 141.0516 C5H10O3Na1+ -4.35 154.0829 C5H14O5+ -4.34 168.0987 C6H16O5+ -3.09 168.1375 C10H18N1O1+ -4.77 182.1531 C11H20N1O1+ -4.69 196.1323 C11H18N1O2+ -4.65 210.1479 C12H20N1O2+ -4.59 218.1141 C8H16N3O4+ 2.66 232.1297 C9H18N3O4+ 2.27 236.1245 C8H18N3O5+ 1.77 250.1401 C9H20N3O5+ 1.46 268.1508 C9H22N3O6+ 1.88 322.1613 C12H24N3O7+ 1.37 336.1765 C13H26N3O7+ -0.03 350.1921 C14H28N3O7+ -0.18 368.2029 C14H30N3O8+ 0.48 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 83.0491 13658337.0 142 86.0964 25426222.0 265 98.0964 3526255.5 35 100.1121 70987616.0 742 122.0937 3386060.25 34 123.0417 12195561.0 126 141.0522 14428735.0 150 154.0836 3302590.75 33 168.0992 6321464.0 65 168.1383 15812798.0 164 182.154 32437930.0 338 196.1332 18089042.0 188 210.1489 32398754.0 338 218.1135 48252364.0 504 232.1292 95472760.0 999 236.1241 12637763.0 131 250.1397 20948018.0 218 268.1503 4369662.0 44 322.1609 3959119.25 40 336.1765 37112024.0 387 350.1922 59923652.0 626 368.2027 3902454.75 39 //

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