MassBank Record: AC000461



 Enniatin B; 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: AC000461
RECORD_TITLE: Enniatin B; 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$NAME: Enniatin B CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C33H57N3O9 CH$EXACT_MASS: 639.40948 CH$SMILES: CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C CH$IUPAC: InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 CH$LINK: INCHIKEY MIZMDSVSLSIMSC-VYLWARHZSA-N CH$LINK: CAS 917-13-5 CH$LINK: PUBCHEM CID:164754 CH$LINK: CHEMSPIDER 144430 CH$LINK: KNAPSACK C00018905 CH$LINK: COMPTOX DTXSID30891862
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$CHROMATOGRAPHY: RETENTION_TIME 4.78 AC$CHROMATOGRAPHY: NAPS_RTI 1846 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 218.1141 MS$FOCUSED_ION: PRECURSOR_M/Z 662.3982 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$SPLASH: splash10-00kr-4696000000-5e4d5ba7dda701a238b1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0494 C5H7O1+ 3.06 86.0967 C5H12N1+ 3.07 123.0413 C5H8O2Na1+ -2.86 141.0516 C5H10O3Na1+ -4.35 154.0831 C5H14O5+ -3.04 168.1375 C10H18N1O1+ -4.77 196.1323 C11H18N1O2+ -4.65 218.1141 C8H16N3O4+ 2.66 236.1245 C8H18N3O5+ 1.77 254.135 C8H20N3O6+ 1.4 336.1765 C13H26N3O7+ -0.03 354.1869 C13H28N3O8+ -0.49 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 83.0491 13617823.0 112 86.0964 67542632.0 562 123.0417 10292911.0 84 141.0522 11872029.0 98 154.0836 7510172.5 61 168.1383 40801068.0 339 196.1332 45306096.0 376 218.1135 119875776.0 999 236.1241 30296526.0 251 254.1346 6564056.5 53 336.1765 98809456.0 823 354.1871 5958164.5 48 //

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)