MassBank Record: MSBNK-Tottori_Univ-TT000166
ACCESSION: MSBNK-Tottori_Univ-TT000166
RECORD_TITLE: Brevicompanine C; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: Kimura Y, Sawada A, 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$SMILES: CC(C)[C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=CC=CC=C43)C(C)(C)C=C)C(=O)N1
CH$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
//
system version 2.2.7-hotfix1