ACCESSION: MSBNK-AAFC-AC000466
RECORD_TITLE: Enniatin B1; 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$NAME: Enniatin B1
CH$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$FOCUSED_ION: BASE_PEAK 86.0965
MS$FOCUSED_ION: PRECURSOR_M/Z 654.4319
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$SPLASH: splash10-000i-9610000000-4713ca33161dec6ce7c9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0965 C5H12N1+ 0.74
  100.1119 C6H14N1+ -1.88
  166.0851 C9H12N1O2+ -6.96
  186.1476 C10H20N1O2+ -6.79
  196.132 C11H18N1O2+ -6.18
  200.1632 C11H22N1O2+ -6.57
  210.1475 C9H22O5+ 6.3
  214.1423 C8H22O6+ 5.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  86.0964 425943040.0 999
  100.1121 212573968.0 498
  166.0863 15496116.0 35
  186.1489 52834592.0 123
  196.1332 47307272.0 110
  200.1645 18031530.0 41
  210.1462 23114136.0 53
  214.1411 25890284.0 59
//