ACCESSION: MSBNK-AAFC-AC000456
RECORD_TITLE: Enniatin B; 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$NAME: Enniatin B
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 4.78
AC$CHROMATOGRAPHY: NAPS_RTI 1846
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 86.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 640.4162
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$SPLASH: splash10-01pa-5931000000-5c52c816ed7e3e9634e8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0966 C5H12N1+ 1.9
  168.1375 C10H18N1O1+ -4.77
  186.1479 C10H20N1O2+ -5.18
  196.1322 C11H18N1O2+ -5.16
  214.1426 C11H20N1O3+ -5.48
  314.1945 C13H30O8+ 3.14
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  86.0964 99589672.0 999
  168.1383 4632274.0 45
  186.1489 46451512.0 465
  196.1332 98892192.0 991
  214.1438 64605820.0 647
  314.1935 28031608.0 280
//