ACCESSION: MSBNK-Tottori_Univ-TT000131
RECORD_TITLE: Cyclo-(D-Leu-L-Trp); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: Kimura Y, Kuramata M, 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$NAME: Cyclo-(D-Leu-L-Trp)
CH$COMPOUND_CLASS: Natural Product; Oligopeptide
CH$FORMULA: C₁₇H₂₁N₃O₂
CH$EXACT_MASS: 299.16338
CH$SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32
CH$IUPAC: InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21)/t14-,15+/m1/s1
CH$LINK: CHEMSPIDER 20100302
CH$LINK: NIKKAJI J2.159.088F
CH$LINK: INCHIKEY BZUNCDPEEKFTCX-CABCVRRESA-N
CH$LINK: PUBCHEM CID:11185646

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 130.0276

PK$SPLASH: splash10-001i-1900000000-6861514b08a26990d02f
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  40.99 10 10
  41.97 3 3
  42.96 12 12
  43.99 17 17
  44.93 2 2
  49.95 1 1
  50.89 2 2
  51.93 1 1
  52.87 2 2
  54.01 1 1
  55.05 7 7
  55.99 3 3
  57.08 10 10
  57.92 2 2
  59.06 1 1
  59.90 3 3
  60.94 1 1
  61.98 1 1
  62.92 2 2
  64.95 1 1
  67.03 2 2
  67.97 4 4
  69.06 7 7
  70.05 4 4
  71.04 5 5
  72.04 1 1
  72.99 4 4
  73.98 1 1
  74.98 6 6
  76.02 3 3
  77.06 22 22
  78.11 3 3
  79.05 1 1
  80.10 1 1
  81.09 3 3
  82.08 2 2
  83.07 4 4
  84.11 2 2
  85.05 4 4
  86.04 4 4
  87.08 1 1
  89.06 2 2
  90.10 1 1
  91.04 2 2
  93.08 1 1
  95.02 3 3
  96.07 1 1
  97.06 4 4
  98.01 2 2
  99.15 2 2
  101.10 3 3
  102.05 10 10
  103.10 26 26
  104.05 3 3
  105.05 1 1
  109.10 1 1
  110.15 1 1
  111.14 3 3
  112.08 1 1
  113.07 6 6
  114.01 7 7
  115.00 10 10
  115.99 2 2
  116.98 8 8
  118.02 1 1
  119.01 1 1
  120.95 1 1
  123.10 1 1
  124.05 1 1
  125.00 2 2
  125.90 2 2
  126.90 2 2
  127.95 9 9
  129.00 32 32
  130.03 999 999
  131.01 108 108
  131.91 7 7
  133.02 1 1
  135.03 1 1
  137.04 1 1
  138.04 1 1
  140.00 2 2
  141.05 3 3
  142.00 3 3
  142.95 8 8
  144.05 2 2
  145.05 1 1
  147.05 2 2
  148.90 5 5
  149.95 1 1
  154.04 1 1
  155.05 3 3
  156.06 3 3
  157.07 7 7
  158.03 7 7
  159.09 3 3
  166.98 3 3
  168.04 1 1
  169.05 4 4
  170.05 13 13
  171.06 3 3
  184.01 1 1
  185.00 3 3
  186.09 1 1
  213.97 1 1
  221.00 1 1
  228.15 1 1
  242.09 2 2
  243.13 1 1
  252.25 1 1
  256.13 2 2
  279.05 1 1
  284.06 2 2
  285.05 1 1
  297.03 2 2
  298.02 3 3
  299.09 93 93
  300.15 17 17
  301.05 2 2
  308.85 1 1
//