MassBank Record: AC000077



 Brevianamide A; 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: AC000077
RECORD_TITLE: Brevianamide A; 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$NAME: Brevianamide A CH$NAME: (1R,3S,5R,7R)-4,4-Dimethyl-13H-spiro[9,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-5,2'-indole]-3',8,13(1'H)-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H23N3O3 CH$EXACT_MASS: 365.17394 CH$SMILES: CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@]15C(=O)C6=CC=CC=C6N5)NC4=O)C CH$IUPAC: InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1 CH$LINK: INCHIKEY MWOFPQAPILIIPR-DJJZHVJBSA-N CH$LINK: CAS 23402-09-7 CH$LINK: PUBCHEM CID:25163935 CH$LINK: CHEMSPIDER 21447237 CH$LINK: COMPTOX DTXSID90891803
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$CHROMATOGRAPHY: RETENTION_TIME 2.92 AC$CHROMATOGRAPHY: NAPS_RTI 816 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 366.1789 MS$FOCUSED_ION: PRECURSOR_M/Z 366.1807 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$SPLASH: splash10-00ri-0019000000-b354692443ca1aae5df1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 176.1059 C11H14N1O1+ -6.23 235.1427 C13H19N2O2+ -5.99 280.1063 C16H14N3O2+ -6.24 298.1169 C16H16N3O3+ -5.74 303.1475 C20H19N2O1+ -5.6 310.1896 C19H24N3O1+ -5.8 320.1743 C20H22N3O1+ -4.52 321.1579 C20H21N2O2+ -5.79 338.1842 C20H24N3O2+ -6.23 348.1685 C21H22N3O2+ -6.19 366.1789 C21H24N3O3+ -6.33 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 176.107 3255351.75 146 235.1441 8599320.0 389 280.108 1538242.375 68 298.1186 1058774.375 47 303.1492 1144381.25 51 310.1914 3254479.75 146 320.1757 963308.5 42 321.1598 17383842.0 789 338.1863 15003741.0 681 348.1707 5761767.5 260 366.1812 21996946.0 999 //

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