ACCESSION: MSBNK-AAFC-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
//