MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000104
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000104
RECORD_TITLE: N-ACETYL-VALYL-ALANYL-GLYCINE 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$NAME: N-ACETYL-VALYL-ALANYL-GLYCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H23N3O5
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(C)NC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)13(20)15-8(3)12(19)14-6-10(18)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,20)(H,16,17)/t8-,11-/m0/s1
CH$LINK: INCHIKEY
LISVXPDUUDDSQY-KWQFWETISA-N
AC$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: splash10-0006-9400000000-448db66fca56f7db57e2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
15 9.7 97
27 5.1 51
28 12.6 126
29 0.53 5
30 17.8 178
31 1.2 12
39 2.5 25
41 0.58 6
42 6 60
43 25.2 252
44 99.99 999
45 0.39 4
53 1 10
54 1.3 13
55 18.3 183
56 0.98 10
57 6.2 62
58 6.6 66
59 1.8 18
60 0.38 4
69 2.8 28
70 6.3 63
71 3.3 33
72 9.08 91
73 6.3 63
74 1.2 12
83 1.8 18
84 0.14 1
85 1.3 13
88 3.4 34
90 3.9 39
98 0.13 1
99 4.8 48
100 7.6 76
112 1.5 15
113 0.26 3
114 56.5 565
115 19.4 194
116 2.2 22
126 0.11 1
127 3.5 35
142 24.3 243
143 2.6 26
145 0.35 4
161 1.4 14
170 1.2 12
171 2.3 23
185 1.57 16
186 5.3 53
187 1.8 18
199 2.3 23
214 0.4 4
270 1.2 12
301 1.8 18
302 1.3 13
//