ACCESSION: MSBNK-AAFC-AC000442
RECORD_TITLE: Enniatin A1; LC-ESI-ITFT; MS2; CE: 35; 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$NAME: Enniatin A1
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 5.85
AC$CHROMATOGRAPHY: NAPS_RTI 1998
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 690.4267
MS$FOCUSED_ION: PRECURSOR_M/Z 690.4295
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$SPLASH: splash10-0006-0002019000-78f0b9d0dd59af702b7c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  232.1297 C9H18N3O4+ 2.27
  336.1767 C13H26N3O7+ 0.57
  350.1922 C14H28N3O7+ 0.11
  463.2756 C20H42N1O9Na1+ 0.92
  563.3281 C28H48N2O8Na1+ -3.89
  577.3437 C29H50N2O8Na1+ -3.89
  690.4267 C35H61N3O9Na1+ -4.79
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  232.1292 19626588.0 45
  336.1765 41229588.0 96
  350.1922 80121840.0 189
  463.2752 13465719.0 31
  563.3303 51984496.0 122
  577.3459 25523092.0 59
  690.43 420749504.0 999
//