MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000113
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000113
RECORD_TITLE: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER; 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$NAME: N-ACETYL-GLYCYL-METHIONYL-GLYCINE ETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H23N3O5S
CH$EXACT_MASS: 333.13584
CH$SMILES: CCOC(=O)CNC(=O)C([H])(CCSC)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1
CH$LINK: INCHIKEY
HHRQOICKOIKRLM-SNVBAGLBSA-N
AC$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: splash10-0ue9-9710000000-368e3799f2da4e1f6994
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
15 4 40
26 1.2 12
27 6.7 67
28 0.95 10
29 11.2 112
30 62.6 626
31 3.2 32
39 0.32 3
40 1.3 13
41 8.6 86
42 5.1 51
43 2.17 22
44 3.8 38
45 2.8 28
46 1.5 15
47 0.32 3
48 1.8 18
55 6.9 69
56 39.4 394
57 1.01 10
58 3 30
59 1.7 17
60 1.8 18
61 2.9 29
62 1.9 19
63 2.2 22
67 2.3 23
68 0.27 3
69 3.4 34
70 2.9 29
71 3.6 36
72 1.42 14
73 7.7 77
74 4.4 44
75 3.6 36
76 0.23 2
77 1.1 11
79 1.1 11
81 2.1 21
82 0.18 2
83 3.5 35
84 2.8 28
85 4.9 49
86 0.27 3
87 2.4 24
88 3.6 36
90 1.7 17
91 0.12 1
96 2 20
97 2.4 24
98 3.4 34
99 0.56 6
100 12.7 127
101 1.7 17
102 3.2 32
103 0.14 1
104 99.99 999
105 7.3 73
106 2.8 28
109 0.12 1
110 1.2 12
111 1.7 17
112 2.9 29
113 0.34 3
114 13.3 133
115 2.7 27
116 2 20
117 0.11 1
125 1.2 12
127 2.3 23
128 1.7 17
130 0.17 2
131 1.5 15
138 1.6 16
139 1.7 17
141 0.12 1
143 2.9 29
149 1.4 14
156 8 80
157 0.22 2
158 3.6 36
159 3.4 34
160 5.2 52
162 0.54 5
169 6.4 64
170 1 10
171 1 10
173 0.32 3
185 1.3 13
186 1.5 15
187 2.2 22
189 0.12 1
202 1.9 19
203 1.8 18
213 1.7 17
217 0.14 1
219 1.3 13
224 3.6 36
230 2.6 26
231 0.49 5
232 1.2 12
241 2 20
254 1.4 14
259 5.18 52
260 8.6 86
261 1.9 19
272 2.3 23
288 0.33 3
289 1 10
319 1.2 12
333 5.1 51
334 1.4 14
//