MassBank Record: AC000080



 Brevianamide A; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000080
RECORD_TITLE: Brevianamide A; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 176.1061 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$SPLASH: splash10-00p0-0910000000-0623a6c92235a8a49486 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 111.0915 C6H11N2+ -1.62 114.0547 C5H8N1O2+ -2.21 120.0441 C7H6N1O1+ -2.42 132.0439 C8H6N1O1+ -3.71 134.0959 C9H12N1+ -4.0 137.0704 C7H9N2O1+ -3.92 138.1271 C9H16N1+ -4.63 139.0859 C7H11N2O1+ -4.96 146.0594 C9H8N1O1+ -4.4 148.075 C9H10N1O1+ -4.69 148.1113 C10H14N1+ -5.32 152.0573 C7H8N2O2+ -4.75 160.1113 C11H14N1+ -4.92 165.0651 C8H9N2O2+ -4.53 166.0729 C8H10N2O2+ -4.66 167.0807 C8H11N2O2+ -4.79 176.1061 C11H14N1O1+ -5.1 177.1377 C11H17N2+ -5.28 179.1533 C11H19N2+ -5.51 186.0904 C12H12N1O1+ -5.08 188.106 C12H14N1O1+ -5.31 190.1216 C12H16N1O1+ -5.52 207.1482 C12H19N2O1+ -4.82 235.1429 C13H19N2O2+ -5.14 252.1118 C15H14N3O1+ -5.31 275.1163 C18H15N2O1+ -5.79 280.1067 C16H14N3O2+ -4.81 293.1634 C19H21N2O1+ -4.95 303.1476 C20H19N2O1+ -5.27 310.1899 C19H24N3O1+ -4.83 321.1582 C20H21N2O2+ -4.86 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 111.0917 3572204.25 55 114.055 2275127.5 34 120.0444 5494346.5 85 132.0444 13346074.0 208 134.0964 2897728.5 44 137.0709 4758875.5 73 138.1277 15292205.0 239 139.0866 14459609.0 226 146.06 6685254.0 103 148.0757 3419167.5 52 148.1121 7302801.0 113 152.058 2902054.25 44 160.1121 7550056.0 117 165.0658 22034884.0 345 166.0737 4940932.0 76 167.0815 56190104.0 881 176.107 63672100.0 999 177.1386 7737006.0 120 179.1543 14690306.0 229 186.0913 2652933.25 40 188.107 16147438.0 252 190.1226 2671287.75 40 207.1492 5365536.5 83 235.1441 4768326.5 73 252.1131 7894259.0 122 275.1179 3923237.75 60 280.108 8945049.0 139 293.1649 2711717.25 41 303.1492 3185528.25 49 310.1914 3284387.5 50 321.1598 14367732.0 224 //