ACCESSION: MSBNK-AAFC-AC000439
RECORD_TITLE: Enniatin A1; LC-ESI-ITFT; MS2; CE: 50; 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 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$FOCUSED_ION: BASE_PEAK 100.1121
MS$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$SPLASH: splash10-0udr-4920000000-face4d0ba2fcd4f765a9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0966 C5H12N1+ 1.9
  98.0965 C6H12N1+ 0.65
  100.1121 C6H14N1+ 0.12
  166.0854 C9H12N1O2+ -5.15
  186.1479 C10H20N1O2+ -5.18
  196.1322 C11H18N1O2+ -5.16
  200.1635 C11H22N1O2+ -5.08
  210.1478 C12H20N1O2+ -5.06
  214.1426 C11H20N1O3+ -5.48
  228.1583 C12H22N1O3+ -4.94
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  86.0964 82590288.0 507
  98.0964 5266241.5 31
  100.1121 162465792.0 999
  166.0863 8423878.0 50
  186.1489 10320457.0 62
  196.1332 9235164.0 55
  200.1645 14217493.0 86
  210.1489 18138744.0 110
  214.1438 5331200.5 31
  228.1594 5231998.5 31
//