ACCESSION: MSBNK-AAFC-AC000465
RECORD_TITLE: Enniatin B1; LC-ESI-ITFT; MS2; CE: 35; 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.18
AC$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$SPLASH: splash10-0gw1-4971000000-7ed1590b2572c547ab96
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0965 C5H12N1+ 0.74
  100.1119 C6H14N1+ -1.88
  168.1372 C10H18N1O1+ -6.55
  186.1477 C10H20N1O2+ -6.25
  196.132 C11H18N1O2+ -6.18
  200.1633 C11H22N1O2+ -6.08
  210.1476 C12H20N1O2+ -6.01
  214.1423 C8H22O6+ 5.67
  228.158 C9H24O6+ 5.53
  314.1942 C13H30O8+ 2.18
  328.2098 C14H32O8+ 1.93
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  86.0964 140421760.0 999
  100.1121 81916768.0 582
  168.1383 5784583.5 40
  186.1489 64899024.0 461
  196.1332 131076120.0 932
  200.1645 31231564.0 221
  210.1489 74418528.0 528
  214.1411 90011440.0 640
  228.1567 33963728.0 240
  314.1935 38835592.0 275
  328.2092 12827486.0 90
//