MassBank Record: TT000166



 Brevicompanine C; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TT000166
RECORD_TITLE: Brevicompanine C; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: Kimura YFaculty of Agriculture, Tottori University, Sawada AFaculty of Agriculture, Tottori University, Faculty of Agriculture, Tottori University
LICENSE: CC BY-SA
PUBLICATION: Kimura, Y., Sawada, A., Kuramata, M., Kusano, M., Fujioka, S., Kawano, T., and Shimada, A. 2005. Brevicompanine C, Cyclo-(D-Ile-L-Trp), and Cyclo-(D-Leu-L-Trp), Plant Growth Regulators from Penicillium brevi-compactum. J. Nat. Prod., 68 (2):237 -239. doi:10.1021/np040178p
COMMENT: [Analytical] Sample was directly injected

CH$NAME: Brevicompanine C CH$COMPOUND_CLASS: Natural Product; Diketopiperazine CH$FORMULA: C21H27N3O2 CH$EXACT_MASS: 353.21033 CH$SMILES: C=CC(C)(C)C(C1)(c43)C([H])(Nc(cccc4)3)N(C(=O)2)C([H])(C(=O)NC([H])(C(C)C)2)1 CH$IUPAC: InChI=1S/C21H27N3O2/c1-6-20(4,5)21-11-15-17(25)23-16(12(2)3)18(26)24(15)19(21)22-14-10-8-7-9-13(14)21/h6-10,12,15-16,19,22H,1,11H2,2-5H3,(H,23,25)/t15-,16+,19-,21+/m0/s1 CH$LINK: NIKKAJI J2.159.089D CH$LINK: PUBCHEM CID:5325980 CH$LINK: INCHIKEY GFKUCJKLCHSSJN-JRYVEOFUSA-N
AC$INSTRUMENT: Hitachi M80 mass spectrometers AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
PK$SPLASH: splash10-001i-1592000000-ae7e57ca2b2b3901637b PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 27.0 3 3 28.0 52 52 32.0 14 14 39.0 4 4 41.0 37 37 43.0 11 11 44.0 9 9 50.0 2 2 55.0 12 12 57.0 2 2 60.0 4 4 69.0 26 26 70.0 3 3 72.0 37 37 77.0 9 9 85.0 8 8 102.0 3 3 103.0 14 14 115.0 8 8 116.0 4 4 117.0 4 4 128.0 8 8 129.0 14 14 130.0 209 209 131.0 23 23 132.0 12 12 140.0 2 2 142.0 3 3 143.0 9 9 149.0 3 3 154.0 5 5 155.0 12 12 156.0 22 22 157.0 257 257 158.0 50 50 159.0 9 9 167.0 12 12 168.0 6 6 169.0 6 6 170.0 9 9 171.0 2 2 182.0 2 2 184.0 13 13 185.0 51 51 186.0 6 6 196.0 2 2 198.0 18 18 199.0 3 3 224.0 3 3 241.0 9 9 256.0 121 121 257.0 21 21 268.0 3 3 283.0 26 26 284.0 999 999 285.0 197 197 286.0 23 23 352.0 7 7 353.0 251 251 354.0 62 62 355.0 10 10 392.0 3 3 410.0 3 3 //