MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000111
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000111
RECORD_TITLE: N-ACETYL-GLYCYL-PHENYLALANYL-ALANINE METHYLESTER; 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$NAME: N-ACETYL-GLYCYL-PHENYLALANYL-ALANINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H23N3O5
CH$EXACT_MASS: 349.16377
CH$SMILES: CC(=O)NCC(=O)NC([H])(Cc(c1)cccc1)C(=O)NC([H])(C)C(=O)OC
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(17(24)25-3)19-16(23)14(9-13-7-5-4-6-8-13)20-15(22)10-18-12(2)21/h4-8,11,14H,9-10H2,1-3H3,(H,18,21)(H,19,23)(H,20,22)/t11-,14+/m0/s1
CH$LINK: INCHIKEY
RTYWHWDOFGCNND-SMDDNHRTSA-N
AC$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 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00e9-7910000000-8159f231a0349f4efa89
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
15 8 80
27 2.1 21
28 8.1 81
29 0.19 2
30 38 380
31 2.7 27
39 1.9 19
41 0.27 3
42 5 50
43 21.7 217
44 21.8 218
45 0.17 2
51 1.6 16
55 2.3 23
56 1.8 18
57 0.24 2
58 2.5 25
59 3.2 32
65 4.4 44
70 0.48 5
71 2.3 23
72 18 180
73 4.4 44
77 0.51 5
78 1.7 17
85 1.1 11
89 1.1 11
90 0.1 1
91 16.6 166
92 4.4 44
93 1.3 13
99 0.71 7
100 20 200
101 1.6 16
102 4.7 47
103 0.75 8
104 7.9 79
105 1.8 18
117 2.1 21
118 0.4 4
119 8.1 81
120 99.99 999
121 10.3 103
127 0.36 4
128 3.4 34
131 16.1 161
132 3.6 36
133 0.19 2
145 4.7 47
146 1.1 11
159 11.9 119
160 0.1 1
161 1.1 11
174 16.4 164
175 2.6 26
189 0.11 1
217 2 20
218 1.7 17
219 3.7 37
220 0.22 2
233 19.5 195
234 4.5 45
247 5 50
290 0.1 1
317 1.1 11
318 1 10
349 9.5 95
350 2.4 24
//
system version 2.2.8-SNAPSHOT