ACCESSION: MSBNK-AAFC-AC000470
RECORD_TITLE: Enniatin B1; 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$NAME: Enniatin B1
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₄H₅₉N₃O₉
CH$EXACT_MASS: 653.42513
CH$SMILES: CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
CH$IUPAC: InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
CH$LINK: INCHIKEY UQCSETXJXJTMKO-UMURLBKASA-N
CH$LINK: CAS 19914-20-6
CH$LINK: PUBCHEM CID:11262300
CH$LINK: CHEMSPIDER 9437321
CH$LINK: KNAPSACK C00018906
CH$LINK: COMPTOX DTXSID70891861

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$CHROMATOGRAPHY: RETENTION_TIME 5.18
AC$CHROMATOGRAPHY: NAPS_RTI 2021
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 218.1141
MS$FOCUSED_ION: PRECURSOR_M/Z 676.4138
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$SPLASH: splash10-00kr-3695000000-64240ae35cf0ee0f989e
PK$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
  123.0413 C5H8O2Na1+ -2.86
  141.0515 C3H8N3O2Na1+ 4.52
  154.083 C5H14O5+ -3.69
  168.1375 C10H18N1O1+ -4.77
  182.1531 C11H20N1O1+ -4.69
  196.1323 C11H18N1O2+ -4.65
  210.1478 C12H20N1O2+ -5.06
  218.1141 C8H16N3O4+ 2.66
  232.1296 C9H18N3O4+ 1.84
  236.1245 C8H18N3O5+ 1.77
  250.1401 C9H20N3O5+ 1.46
  254.1351 C8H20N3O6+ 1.79
  322.1612 C12H24N3O7+ 1.06
  336.1765 C13H26N3O7+ -0.03
  350.192 C14H28N3O7+ -0.46
  354.187 C13H28N3O8+ -0.2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  83.0491 29038266.0 166
  86.0964 98670304.0 568
  98.0964 6878741.0 38
  100.1121 70877720.0 407
  123.0417 24181914.0 138
  141.0509 26269100.0 150
  154.0836 11840213.0 67
  168.1383 58063116.0 333
  182.154 30955690.0 177
  196.1332 61925368.0 356
  210.1489 29717414.0 170
  218.1135 173349152.0 999
  232.1292 92089544.0 530
  236.1241 45132648.0 259
  250.1397 19066608.0 108
  254.1346 8526541.0 48
  322.1609 8541765.0 48
  336.1765 138977600.0 800
  350.1922 60422776.0 347
  354.1871 8010489.0 45
//