MassBank Record: AC000414



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

ACCESSION: AC000414
RECORD_TITLE: Alantrypinone; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, 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$NAME: Alantrypinone CH$NAME: (1'S,3S,12'S)-12'-Methyl-3'H,15'H-spiro[indole-3,13'-[2,10,16]triazatetracyclo[10.2.2.02,11.04,9]hexadeca[4,6,8,10]tetraene]-2,3',15'(1H)-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H16N4O3 CH$EXACT_MASS: 372.12223 CH$SMILES: C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2 CH$IUPAC: InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1 CH$LINK: INCHIKEY COXWNIZQNAMTQL-NQERJWCQSA-N CH$LINK: PUBCHEM CID:10666980 CH$LINK: CHEMSPIDER 9935174 CH$LINK: KNAPSACK C00026621 CH$LINK: COMPTOX DTXSID70891846
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$CHROMATOGRAPHY: RETENTION_TIME 2.74 AC$CHROMATOGRAPHY: NAPS_RTI 716 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 250.0595 MS$FOCUSED_ION: PRECURSOR_M/Z 395.1109 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0udj-2297000000-d9476953cc82947134bf PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 250.0595 C14H11O3Na1+ -2.16 331.04 C21H5N3O2+ 7.21 395.113 C21H16N4O3Na1+ 3.92 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 50.0571 2002.5631103515625 36 63.5181 2078.541748046875 38 65.3046 1988.8045654296875 36 68.5693 2125.5830078125 38 73.2315 2153.557861328125 39 84.8343 2613.885986328125 48 84.9605 2739.79248046875 50 106.8584 2412.85693359375 44 111.6836 2379.84423828125 43 127.1776 2335.38232421875 42 130.5009 2861.6630859375 52 153.5867 2345.4365234375 43 250.06 53201.578125 999 331.0376 2868.4140625 52 395.1115 38726.17578125 726 //

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