ACCESSION: MSBNK-AAFC-AC000469
RECORD_TITLE: Enniatin B1; LC-ESI-ITFT; MS2; CE: 35; 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 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$FOCUSED_ION: BASE_PEAK 676.411
MS$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$SPLASH: splash10-004i-0002019000-0ac287817b30a81a91d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  218.1141 C8H16N3O4+ 2.66
  336.1765 C13H26N3O7+ -0.03
  350.1921 C14H28N3O7+ -0.18
  463.276 C20H42N1O9Na1+ 1.78
  549.3121 C27H46N2O8Na1+ -4.62
  563.3279 C28H48N2O8Na1+ -4.25
  676.411 C34H59N3O9Na1+ -4.96
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  218.1135 19242446.0 34
  336.1765 94577008.0 174
  350.1922 45196060.0 82
  463.2752 17280250.0 31
  549.3146 33358476.0 60
  563.3303 70000024.0 128
  676.4144 539216512.0 999
//