ACCESSION: MSBNK-AAFC-AC000452
RECORD_TITLE: Enniatin A; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Enniatin A
CH$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$FOCUSED_ION: BASE_PEAK 232.1301
MS$FOCUSED_ION: PRECURSOR_M/Z 704.4451
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$SPLASH: splash10-0ue9-0793000000-5f8c92a709c633d0af72
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0496 C5H7O1+ 5.47
  100.1123 C6H14N1+ 2.12
  122.0939 C6H13N1Na1+ -1.08
  123.0415 C5H8O2Na1+ -1.24
  141.0518 C5H10O3Na1+ -2.94
  168.0991 C6H16O5+ -0.71
  182.1535 C11H20N1O1+ -2.49
  210.1483 C12H20N1O2+ -2.68
  232.1301 C11H20O5+ -1.83
  250.1407 C11H22O6+ -1.54
  268.151 C11H24O7+ -2.42
  350.1928 C14H28N3O7+ 1.82
  368.2035 C16H32O9+ -1.56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.0491 34688540.0 101
  100.1121 259689280.0 769
  122.094 12174449.0 35
  123.0417 30197046.0 88
  141.0522 36429652.0 107
  168.0992 19949230.0 58
  182.154 116097240.0 343
  210.1489 115466440.0 341
  232.1305 337255360.0 999
  250.1411 69949624.0 206
  268.1516 14440077.0 41
  350.1922 203466960.0 602
  368.2041 11751177.0 33
//