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MassBank Record: MSBNK-AAFC-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)

ACCESSION: MSBNK-AAFC-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, 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 30(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$FOCUSED_ION: BASE_PEAK 334.0919
MS$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$SPLASH: splash10-001r-0049100000-08c61a55d75825dfd5fd
PK$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
//

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