MassBank Record: AC000191



 Meleagrin; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000191
RECORD_TITLE: Meleagrin; LC-ESI-ITFT; MS2; CE=30; 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 30 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$FOCUSED_ION: BASE_PEAK 334.0919 MS$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: splash10-001r-0049100000-c53a7ee8aa37e5170281 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 162.0529 C7H6N4O1+ -4.32 163.0607 C7H7N4O1+ -4.45 203.0793 C9H9N5O1+ -4.18 214.1218 C12H14N4+ 2.34 261.0758 C15H9N4O1+ -4.9 263.0914 C15H11N4O1+ -5.06 278.1025 C15H12N5O1+ -4.05 280.0818 C14H10N5O2+ -3.87 289.0707 C16H9N4O2+ -4.46 290.0783 C16H10N4O2+ -5.22 306.0972 C16H12N5O2+ -4.36 318.0732 C17H10N4O3+ -4.79 319.0812 C17H11N4O3+ -4.23 334.0919 C17H12N5O3+ -4.63 335.0997 C17H13N5O3+ -4.69 386.1599 C22H20N5O2+ -3.22 403.1622 C22H21N5O3+ -4.17 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 162.0536 5873566.0 32 163.0614 5938872.0 33 203.0801 10270212.0 57 214.1213 15009016.0 85 261.0771 11632381.0 65 263.0927 8163529.0 45 278.1036 16328504.0 92 280.0829 6561505.5 36 289.072 82197176.0 470 290.0798 11376241.0 64 306.0985 11953796.0 67 318.0747 45236848.0 258 319.0826 7331535.5 41 334.0934 174238112.0 999 335.1013 50795972.0 290 386.1611 6695265.5 37 403.1639 39207184.0 224 //