MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000296
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000296
RECORD_TITLE: N-ACETYL-GLYCYL-GLYCYL-ALANINE 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$NAME: N-ACETYL-GLYCYL-GLYCYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H17N3O5
CH$EXACT_MASS: 259.11682
CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C10H17N3O5/c1-6(10(17)18-3)13-9(16)5-12-8(15)4-11-7(2)14/h6H,4-5H2,1-3H3,(H,11,14)(H,12,15)(H,13,16)/t6-/m1/s1
CH$LINK: INCHIKEY
JLSJNENSAQOMOY-ZCFIWIBFSA-N
AC$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: splash10-0f8c-9210000000-e3bc249c7c916b046636
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
14 1.1 11
15 15.8 158
27 3 30
28 2.76 28
29 4.9 49
30 99.99 999
31 5.8 58
32 0.27 3
40 1 10
41 3.8 38
42 9.8 98
43 3.51 35
44 93.7 937
45 7.3 73
54 1 10
55 0.23 2
56 6.8 68
57 5.8 58
58 4.2 42
59 0.58 6
60 5.2 52
69 1.2 12
70 4.7 47
71 0.54 5
72 29.9 299
73 28.5 285
74 1.7 17
83 0.1 1
85 4.2 42
86 3.2 32
87 3.3 33
88 0.92 9
99 4.6 46
100 50 500
101 4.1 41
102 0.48 5
104 5.6 56
113 2.2 22
114 1.8 18
127 1.65 17
128 2.1 21
129 7 70
130 25.4 254
131 0.19 2
145 3.3 33
155 3.5 35
156 1 10
157 1.41 14
158 1.3 13
187 5.6 56
200 40.5 405
201 0.43 4
259 1.1 11
//