ACCESSION: MSBNK-AAFC-AC000443
RECORD_TITLE: Enniatin A1; 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$NAME: Enniatin A1
CH$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$FOCUSED_ION: BASE_PEAK 232.1297
MS$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$SPLASH: splash10-0ue9-1794000000-0dce191c0b9b023186cf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0494 C5H7O1+ 3.06
  86.0966 C5H12N1+ 1.9
  98.0965 C6H12N1+ 0.65
  100.1121 C6H14N1+ 0.12
  122.0936 C5H14O3+ -1.21
  123.0413 C5H8O2Na1+ -2.86
  141.0516 C5H10O3Na1+ -4.35
  154.0829 C5H14O5+ -4.34
  168.0987 C6H16O5+ -3.09
  168.1375 C10H18N1O1+ -4.77
  182.1531 C11H20N1O1+ -4.69
  196.1323 C11H18N1O2+ -4.65
  210.1479 C12H20N1O2+ -4.59
  218.1141 C8H16N3O4+ 2.66
  232.1297 C9H18N3O4+ 2.27
  236.1245 C8H18N3O5+ 1.77
  250.1401 C9H20N3O5+ 1.46
  268.1508 C9H22N3O6+ 1.88
  322.1613 C12H24N3O7+ 1.37
  336.1765 C13H26N3O7+ -0.03
  350.1921 C14H28N3O7+ -0.18
  368.2029 C14H30N3O8+ 0.48
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  83.0491 13658337.0 142
  86.0964 25426222.0 265
  98.0964 3526255.5 35
  100.1121 70987616.0 742
  122.0937 3386060.25 34
  123.0417 12195561.0 126
  141.0522 14428735.0 150
  154.0836 3302590.75 33
  168.0992 6321464.0 65
  168.1383 15812798.0 164
  182.154 32437930.0 338
  196.1332 18089042.0 188
  210.1489 32398754.0 338
  218.1135 48252364.0 504
  232.1292 95472760.0 999
  236.1241 12637763.0 131
  250.1397 20948018.0 218
  268.1503 4369662.0 44
  322.1609 3959119.25 40
  336.1765 37112024.0 387
  350.1922 59923652.0 626
  368.2027 3902454.75 39
//