MassBank Record: AC000192



 Meleagrin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000192
RECORD_TITLE: Meleagrin; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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 289.0706 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: splash10-0019-0097000000-28d391a4f729a74f4a02 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 162.0527 C7H6N4O1+ -5.55 163.0607 C7H7N4O1+ -4.45 203.0792 C9H9N5O1+ -4.67 214.1217 C12H14N4+ 1.88 261.0758 C15H9N4O1+ -4.9 262.0835 C12H12N3O4+ 4.9 263.0915 C15H11N4O1+ -4.68 264.0993 C15H12N4O1+ -4.76 278.1024 C15H12N5O1+ -4.41 280.0816 C14H10N5O2+ -4.58 289.0706 C16H9N4O2+ -4.8 290.0782 C16H10N4O2+ -5.56 290.1036 C16H12N5O1+ -0.09 306.0972 C16H12N5O2+ -4.36 318.0729 C17H10N4O3+ -5.73 319.0809 C17H11N4O3+ -5.17 334.0918 C17H12N5O3+ -4.93 335.0997 C17H13N5O3+ -4.69 386.1596 C22H20N5O2+ -4.0 403.1622 C22H21N5O3+ -4.17 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 162.0536 6089512.5 45 163.0614 7273258.5 55 203.0801 6788841.5 51 214.1213 13103768.0 99 261.0771 28978650.0 222 262.0822 14080680.0 107 263.0927 16444658.0 125 264.1006 6544614.0 49 278.1036 16283803.0 124 280.0829 7491392.0 56 289.072 129779304.0 999 290.0798 18559194.0 142 290.1036 5140851.5 38 306.0985 15352380.0 117 318.0747 41969928.0 322 319.0826 5521645.5 41 334.0934 117895192.0 907 335.1013 24405720.0 187 386.1611 6973814.0 52 403.1639 7029257.5 53 //

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)