MassBank Record: TT000132



 Cyclo-(D-Ile-L-Trp); EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TT000132
RECORD_TITLE: Cyclo-(D-Ile-L-Trp); EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: Kimura YFaculty of Agriculture, Tottori University, Kuramata MFaculty 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$NAME: Cyclo-(D-Ile-L-Trp) CH$COMPOUND_CLASS: Natural Product; Oligopeptide CH$FORMULA: C17H21N3O2 CH$EXACT_MASS: 299.16338 CH$SMILES: CCC(C)[C@@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32 CH$IUPAC: InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t10?,14-,15+/m0/s1 CH$LINK: CHEMSPIDER 10184233 CH$LINK: NIKKAJI J2.159.087H CH$LINK: INCHIKEY PGCNHGBQEYFZEX-XVDHHWJWSA-N
AC$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
MS$FOCUSED_ION: BASE_PEAK 130.0572
PK$SPLASH: splash10-001i-0900000000-af991b9d19adce085a9b PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 40.8 8 8 42.0 1 1 43.0 2 2 44.0 12 12 45.0 2 2 50.9 2 2 52.0 1 1 54.0 1 1 55.0 2 2 56.1 2 2 57.1 6 6 58.0 1 1 59.9 2 2 62.9 1 1 65.0 1 1 68.0 1 1 69.0 3 3 69.9 2 2 71.0 1 1 73.0 2 2 74.8 1 1 76.0 2 2 77.0 17 17 78.0 2 2 79.0 1 1 81.0 1 1 82.1 1 1 83.1 1 1 84.0 1 1 85.0 6 6 86.1 3 3 89.0 2 2 89.9 2 2 91.1 1 1 95.1 1 1 96.1 1 1 97.0 1 1 101.0 2 2 102.2 11 11 103.2 23 23 104.0 3 3 113.0 13 13 114.0 5 5 115.0 7 7 116.0 2 2 117.1 7 7 118.1 1 1 128.0 9 9 129.2 27 27 130.1 999 999 131.1 106 106 132.1 8 8 139.0 1 1 140.2 1 1 141.0 3 3 142.0 3 3 143.1 5 5 144.1 1 1 149.8 1 1 155.1 3 3 156.0 3 3 157.0 4 4 158.1 4 4 159.1 3 3 167.1 1 1 168.0 1 1 169.0 3 3 170.1 17 17 171.0 2 2 183.9 2 2 185.0 4 4 186.0 2 2 197.0 1 1 213.1 1 1 240.0 1 1 241.0 1 1 242.0 1 1 251.7 1 1 256.1 1 1 259.9 1 1 270.2 1 1 297.0 3 3 298.0 2 2 299.1 128 128 300.0 26 26 301.1 3 3 354.1 1 1 446.1 1 1 //