ACCESSION: MSBNK-AAFC-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: 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 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
//