MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007610
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007610
RECORD_TITLE: N-ACETYLGLYCYLGLYCYLISOLEUCYLGLYCINE 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$NAME: N-ACETYLGLYCYLGLYCYLISOLEUCYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H26N4O6
CH$EXACT_MASS: 358.18523
CH$SMILES: COC(=O)CNC(=O)C([H])(NC(=O)CNC(=O)CNC(C)=O)C([H])(C)CC
CH$IUPAC: InChI=1S/C15H26N4O6/c1-5-9(2)14(15(24)18-8-13(23)25-4)19-12(22)7-17-11(21)6-16-10(3)20/h9,14H,5-8H2,1-4H3,(H,16,20)(H,17,21)(H,18,24)(H,19,22)/t9-,14-/m0/s1
CH$LINK: INCHIKEY
ZCQBUIJWUQUPFI-XPTSAGLGSA-N
AC$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 15 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000l-9140000000-c2b52531722d491044d5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
15 1.3 13
27 0.97 10
28 1.06 11
30 3.65 37
41 2.29 23
42 1.87 19
43 3.26 33
55 2.05 21
56 1.36 14
57 1.81 18
59 1.09 11
69 1.36 14
70 1.06 11
72 1.42 14
73 2.6 26
85 2.26 23
86 99.99 999
87 6.76 68
90 2.69 27
96 2.84 28
97 1.36 14
98 1.66 17
99 1.03 10
100 3.44 34
108 1.12 11
112 1.03 10
114 1.81 18
127 1.09 11
129 1.42 14
130 2.42 24
143 3.62 36
157 4.53 45
169 1.03 10
174 1.51 15
185 2.11 21
213 1.87 19
224 1.51 15
226 1.81 18
242 54.71 547
243 9.78 98
244 1.48 15
270 1.54 15
286 1.18 12
302 7.04 70
303 1.33 13
311 1.03 10
327 0.91 9
358 0.39 4
359 0.6 6
//
system version 2.2.8-SNAPSHOT