ACCESSION: MSBNK-AAFC-AC000193
RECORD_TITLE: Meleagrin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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 isolated standard

CH$NAME: Meleagrin
CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₃H₂₃N₅O₄
CH$EXACT_MASS: 433.17499
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
CH$LINK: PUBCHEM CID:23728435
CH$LINK: CHEMSPIDER 23510990
CH$LINK: KNAPSACK C00024790
CH$LINK: COMPTOX DTXSID80891812

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$CHROMATOGRAPHY: RETENTION_TIME 2.68
AC$CHROMATOGRAPHY: NAPS_RTI 684
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 261.0759
MS$FOCUSED_ION: PRECURSOR_M/Z 434.1817
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$SPLASH: splash10-03di-0090000000-9a059f46a367b424c835
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0451 C4H5N2+ 4.64
  107.0478 C5H5N3+ 0.06
  108.0556 C5H6N3+ -0.19
  162.0292 C7H4N3O2+ -3.63
  163.0607 C7H7N4O1+ -4.45
  214.1217 C12H14N4+ 1.88
  233.0809 C13H13O4+ 0.29
  234.0651 C14H8N3O1+ -4.62
  234.089 C13H14O4+ 1.46
  235.0968 C13H15O4+ 1.34
  261.0759 C15H9N4O1+ -4.51
  262.0837 C15H10N4O1+ -4.59
  263.0915 C15H11N4O1+ -4.68
  277.0705 C15H9N4O2+ -5.37
  278.1025 C15H12N5O1+ -4.05
  289.0706 C16H9N4O2+ -4.8
  290.0783 C16H10N4O2+ -5.22
  294.0734 C15H10N4O3+ -4.5
  306.0971 C16H12N5O2+ -4.69
  334.0919 C17H12N5O3+ -4.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  81.0447 4264870.0 31
  107.0478 6693736.0 50
  108.0556 9573209.0 72
  162.0298 5864606.5 43
  163.0614 6387774.5 47
  214.1213 4827303.5 35
  233.0808 4843175.5 36
  234.0662 7332380.0 55
  234.0887 12218216.0 92
  235.0965 7078730.0 53
  261.0771 130856328.0 999
  262.0849 24139550.0 183
  263.0927 17216170.0 130
  277.072 5216542.5 38
  278.1036 12797406.0 96
  289.072 48995556.0 373
  290.0798 5726454.0 42
  294.0747 6189480.0 46
  306.0985 7742207.0 58
  334.0934 5552122.5 41
//