MassBank Record: MSBNK-Tottori_Univ-TT000132
ACCESSION: MSBNK-Tottori_Univ-TT000132
RECORD_TITLE: Cyclo-(D-Ile-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$NAME: Cyclo-(D-Ile-L-Trp)
CH$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$LINK: INCHIKEY
PGCNHGBQEYFZEX-XVDHHWJWSA-N
CH$LINK: PUBCHEM
CID:11277966
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
//