ACCESSION: MSBNK-AAFC-AC000461
RECORD_TITLE: Enniatin B; 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$NAME: Enniatin B
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₃H₅₇N₃O₉
CH$EXACT_MASS: 639.40948
CH$SMILES: CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
CH$IUPAC: InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY MIZMDSVSLSIMSC-VYLWARHZSA-N
CH$LINK: CAS 917-13-5
CH$LINK: PUBCHEM CID:164754
CH$LINK: CHEMSPIDER 144430
CH$LINK: KNAPSACK C00018905
CH$LINK: COMPTOX DTXSID30891862

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$CHROMATOGRAPHY: RETENTION_TIME 4.78
AC$CHROMATOGRAPHY: NAPS_RTI 1846
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 662.3982
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$SPLASH: splash10-00kr-4696000000-5e4d5ba7dda701a238b1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0494 C5H7O1+ 3.06
  86.0967 C5H12N1+ 3.07
  123.0413 C5H8O2Na1+ -2.86
  141.0516 C5H10O3Na1+ -4.35
  154.0831 C5H14O5+ -3.04
  168.1375 C10H18N1O1+ -4.77
  196.1323 C11H18N1O2+ -4.65
  218.1141 C8H16N3O4+ 2.66
  236.1245 C8H18N3O5+ 1.77
  254.135 C8H20N3O6+ 1.4
  336.1765 C13H26N3O7+ -0.03
  354.1869 C13H28N3O8+ -0.49
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  83.0491 13617823.0 112
  86.0964 67542632.0 562
  123.0417 10292911.0 84
  141.0522 11872029.0 98
  154.0836 7510172.5 61
  168.1383 40801068.0 339
  196.1332 45306096.0 376
  218.1135 119875776.0 999
  236.1241 30296526.0 251
  254.1346 6564056.5 53
  336.1765 98809456.0 823
  354.1871 5958164.5 48
//