MassBank Record: AC000079



 Brevianamide A; 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: AC000079
RECORD_TITLE: Brevianamide A; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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(C2CC34CCCN3C(=O)C2(CC15C(=O)C6=CC=CC=C6N5)NC4=O)C CH$IUPAC: InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26) CH$LINK INCHIKEY: MWOFPQAPILIIPR-UHFFFAOYSA-N CH$LINK: CAS 23402-09-7 CH$LINK: PUBCHEM CID:99771 CH$LINK: CHEMSPIDER 21447237
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 2.96 AC$CHROMATOGRAPHY: NAPS_RTI 719 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 176.106 MS$FOCUSED_ION: PRECURSOR_M/Z 366.1807 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-00vr-0946000000-171f4505f5a38223d6e3 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 120.044 C7H6N1O1+ -3.25 132.0438 C8H6N1O1+ -4.47 138.127 C9H16N1+ -5.36 139.0859 C7H11N2O1+ -4.96 146.0593 C9H8N1O1+ -5.08 165.0651 C8H9N2O2+ -4.53 167.0806 C8H11N2O2+ -5.39 176.106 C11H14N1O1+ -5.67 177.1377 C11H17N2+ -5.28 179.1533 C11H19N2+ -5.51 188.106 C12H14N1O1+ -5.31 207.1482 C12H19N2O1+ -4.82 235.1428 C13H19N2O2+ -5.56 252.112 C15H14N3O1+ -4.51 280.1066 C16H14N3O2+ -5.17 297.1093 C16H15N3O3+ -4.99 298.1172 C16H16N3O3+ -4.73 303.1476 C20H19N2O1+ -5.27 310.1898 C19H24N3O1+ -5.15 320.1742 C20H22N3O1+ -4.83 321.1581 C20H21N2O2+ -5.17 338.1845 C20H24N3O2+ -5.35 348.1688 C21H22N3O2+ -5.33 366.1794 C21H24N3O3+ -4.96 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 120.0444 3143403.5 54 132.0444 4747993.0 82 138.1277 2260534.25 38 139.0866 2751148.0 47 146.06 3968779.0 68 165.0658 11846756.0 206 167.0815 31487014.0 550 176.107 57126620.0 999 177.1386 3565579.5 61 179.1543 6446597.5 111 188.107 5117441.5 88 207.1492 7726696.0 134 235.1441 33832000.0 591 252.1131 2010149.75 34 280.108 15436851.0 269 297.1108 3432305.75 59 298.1186 4080463.25 70 303.1492 8119798.0 141 310.1914 14748973.0 257 320.1757 5053329.5 87 321.1598 48066088.0 840 338.1863 4323145.5 74 348.1707 5169533.0 89 366.1812 4023538.75 69 //