MassBank Record: AC000470

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Enniatin B1; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 653.4251299999999673673301003873348236083984375
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$LINK: CAS 19914-20-6
CH$LINK: CHEMSPIDER 9437321
CH$LINK: COMPTOX DTXSID70891861
CH$LINK: INCHIKEY UQCSETXJXJTMKO-UMURLBKASA-N
CH$LINK: KNAPSACK C00018906
CH$LINK: PUBCHEM CID:11262300

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 2021
AC$CHROMATOGRAPHY: RETENTION_TIME 5.18
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00kr-3695000000-64240ae35cf0ee0f989e
PK$ANNOTATION: 83.0494 C5H7O1+ 3.06
  100.1121 C6H14N1+ 0.12
  336.1765 C13H26N3O7+ -0.03
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
//