ACCESSION: MSBNK-AAFC-AC000463
RECORD_TITLE: Enniatin B1; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 196.1321
MS$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$SPLASH: splash10-03dj-0690010000-ef5e39c616c4571736c6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0965 C5H12N1+ 0.74
  186.1477 C10H20N1O2+ -6.25
  196.1321 C11H18N1O2+ -5.67
  210.1476 C12H20N1O2+ -6.01
  214.1424 C8H22O6+ 6.14
  228.158 C9H24O6+ 5.53
  314.1943 C13H30O8+ 2.5
  427.2778 C19H41N1O9+ 0.51
  441.2934 C20H43N1O9+ 0.38
  527.3298 C27H47N2O8+ -5.49
  541.3453 C28H49N2O8+ -5.63
  654.4283 C34H60N3O9+ -6.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.0964 10480785.0 49
  186.1489 11734646.0 55
  196.1332 207994960.0 999
  210.1489 134298000.0 644
  214.1411 113263552.0 543
  228.1567 60143652.0 288
  314.1935 12496298.0 59
  427.2776 10239689.0 48
  441.2932 15930572.0 75
  527.3327 21789938.0 103
  541.3483 30730218.0 146
  654.4324 13610132.0 64
//