MassBank Record: AC000193



 Meleagrin; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)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
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.74 AC$CHROMATOGRAPHY: NAPS_RTI 599 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-03di-0090000000-b86014dc697b510e58c0 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 //