MassBank Record: AC000190



 Meleagrin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000190
RECORD_TITLE: Meleagrin; LC-ESI-ITFT; MS2; CE: 20; 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: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 403.1621 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: splash10-0udi-0014900000-29398614b1d7ae3a9ef7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 214.1216 C12H14N4+ 1.41 278.1024 C15H12N5O1+ -4.41 289.0706 C16H9N4O2+ -4.8 318.0731 C17H10N4O3+ -5.11 334.0919 C17H12N5O3+ -4.63 335.0997 C17H13N5O3+ -4.69 403.1621 C22H21N5O3+ -4.42 434.1806 C23H24N5O4+ -3.84 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 214.1213 19677892.0 49 278.1036 18842586.0 47 289.072 25438410.0 64 318.0747 13820714.0 34 334.0934 126064952.0 324 335.1013 74535440.0 191 403.1639 387116800.0 999 434.1823 33782328.0 86 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)