MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007599
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007599
RECORD_TITLE: N-ACETYLALANYLPHENYLALANYLGLYCINE 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$NAME: N-ACETYLALANYLPHENYLALANYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H23N3O5
CH$EXACT_MASS: 349.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(19-12(2)21)16(23)20-14(9-13-7-5-4-6-8-13)17(24)18-10-15(22)25-3/h4-8,11,14H,9-10H2,1-3H3,(H,18,24)(H,19,21)(H,20,23)/t11-,14+/m0/s1
CH$LINK: INCHIKEY
YJHFROAAFUSFCE-SMDDNHRTSA-N
AC$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: splash10-00xr-0950000000-58d5f414e113dc6bc76f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
90 1.6 16
114 38.1 381
115 2.3 23
119 0.44 4
120 99.99 999
121 9.2 92
131 10.6 106
145 0.6 6
146 27.2 272
147 3.5 35
160 2.1 21
187 0.19 2
203 1.5 15
218 14 140
219 71.1 711
220 3.78 38
221 7.2 72
232 2.7 27
233 7.4 74
234 0.26 3
236 7.2 72
237 1.8 18
260 5.5 55
261 0.55 6
263 3.7 37
305 9.2 92
306 3.6 36
348 1.8 18
349 5.5 55
//