ACCESSION: MSBNK-AAFC-AC000448
RECORD_TITLE: Enniatin A; 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$NAME: Enniatin A
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₆H₆₃N₃O₉
CH$EXACT_MASS: 681.45644
CH$SMILES: CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
CH$IUPAC: InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1
CH$LINK: INCHIKEY TWHBYJSVDCWICV-BHZTXFQCSA-N
CH$LINK: CAS 2503-13-1
CH$LINK: PUBCHEM CID:57339252
CH$LINK: CHEMSPIDER 28184659

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$CHROMATOGRAPHY: RETENTION_TIME 6.67
AC$CHROMATOGRAPHY: NAPS_RTI 828
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 100.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 682.4632
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$SPLASH: splash10-0udi-0910000000-2961a1d6a5d773df46ba
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  98.0967 C6H12N1+ 2.69
  100.1122 C6H14N1+ 1.12
  166.0856 C9H12N1O2+ -3.95
  200.1638 C11H22N1O2+ -3.58
  210.148 C12H20N1O2+ -4.11
  228.1585 C12H22N1O3+ -4.06
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  98.0964 33183634.0 32
  100.1121 980019584.0 999
  166.0863 42661080.0 42
  200.1645 85817984.0 86
  210.1489 100407904.0 101
  228.1594 31666350.0 31
//