MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007413
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007413
RECORD_TITLE: N-ACETYLGLYCYLGLYCYLGLYCYLGLYCINE 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$NAME: N-ACETYLGLYCYLGLYCYLGLYCYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N4O6
CH$EXACT_MASS: 302.12263
CH$SMILES: COC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C11H18N4O6/c1-7(16)12-3-8(17)13-4-9(18)14-5-10(19)15-6-11(20)21-2/h3-6H2,1-2H3,(H,12,16)(H,13,17)(H,14,18)(H,15,19)
CH$LINK: INCHIKEY
CHYHTJZWWCIMGM-UHFFFAOYSA-N
AC$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: splash10-001i-9300000000-9e05310358ffe8b5fc85
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
26 1.6 16
27 10.7 107
28 31.3 313
29 0.64 6
30 99.99 999
31 4.6 46
39 1.6 16
40 0.35 4
41 6.6 66
42 8.5 85
43 29.1 291
44 0.52 5
45 2.3 23
54 1.9 19
55 2.3 23
56 0.94 9
57 2.4 24
58 2 20
59 3.9 39
60 0.26 3
69 1.4 14
71 6.1 61
72 18.8 188
73 1.35 14
74 1.2 12
85 4.2 42
86 1 10
87 0.24 2
88 10.2 102
89 1.4 14
90 17.5 175
98 0.1 1
99 3.2 32
100 38.2 382
101 2.4 24
113 0.57 6
114 4.2 42
115 3.4 34
129 4.9 49
130 1.72 17
131 3.9 39
142 3 30
145 1.2 12
146 0.16 2
147 2.9 29
157 22.6 226
158 2 20
173 0.12 1
186 3.6 36
187 12.9 129
188 3.6 36
203 0.21 2
213 1.5 15
214 6.8 68
230 6.2 62
231 0.1 1
270 1.6 16
284 1.2 12
302 5 50
//