MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007604
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007604
RECORD_TITLE: N-ACETYLGLYCYLPHENYLALANYLGLYCINE 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$NAME: N-ACETYLGLYCYLPHENYLALANYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H21N3O5
CH$EXACT_MASS: 335.14812
CH$SMILES: COC(=O)CNC(=O)C(NC(=O)CNC(C)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)19-13(8-12-6-4-3-5-7-12)16(23)18-10-15(22)24-2/h3-7,13H,8-10H2,1-2H3,(H,17,20)(H,18,23)(H,19,21)/t13-/m0/s1
CH$LINK: INCHIKEY
ZTAIDJDGBMPCMR-ZDUSSCGKSA-N
AC$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: splash10-014i-0691000000-f288c77ee923de144fda
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57 1.1 11
72 2.7 27
73 1.1 11
90 0.18 2
91 1 10
100 21 210
101 1.5 15
104 0.13 1
114 1.2 12
117 5.2 52
119 2.8 28
120 9.1 91
121 8.5 85
131 7.2 72
132 1 10
145 1.63 16
146 39.3 393
147 4.1 41
160 3.1 31
161 0.11 1
186 1.2 12
187 3 30
202 1.5 15
203 0.16 2
204 1.5 15
218 23 230
219 99.99 999
220 2.19 22
221 3 30
226 1.4 14
236 1.8 18
244 0.1 1
246 5.4 54
247 4.9 49
263 1.6 16
304 0.2 2
317 1.3 13
335 13.5 135
336 3.2 32
//