MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007603
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007603
RECORD_TITLE: N-ACETYLVALYLPHENYLALANYLALANINE METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: N-ACETYLVALYLPHENYLALANYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H29N3O5
CH$EXACT_MASS: 391.21072
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C20H29N3O5/c1-12(2)17(22-14(4)24)19(26)23-16(11-15-9-7-6-8-10-15)18(25)21-13(3)20(27)28-5/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t13-,16+,17+/m0/s1
CH$LINK: INCHIKEY
ZDXDAKFLQBLHBZ-IAOVAPTHSA-N
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 15 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00e9-0952000000-b7cc3e66a7391100e9d8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
72 3.75 38
102 1.19 12
104 3.09 31
114 18.69 187
115 7.87 79
119 3.78 38
120 99.99 999
121 10.68 107
131 2.82 28
142 30.66 307
143 2.43 24
146 3.64 36
159 5.16 52
174 18.02 180
175 2.54 25
203 1.38 14
232 1.49 15
233 36.37 364
234 29.53 295
235 7.84 78
236 1.19 12
250 10.68 107
251 2.68 27
260 1.6 16
261 4.64 46
262 4.25 43
277 3.28 33
288 3.73 37
289 8.89 89
290 1.82 18
332 1.24 12
347 4.09 41
348 2.4 24
359 2.73 27
360 1.99 20
391 29.01 290
392 9.55 96
393 1.93 19
//
system version 2.2.8-SNAPSHOT