MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007601
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007601
RECORD_TITLE: N-ACETYLVALYLALANYLGLYCINE 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$NAME: N-ACETYLVALYLALANYLGLYCINE METHYL ESTER
CH$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 15 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-029i-1900000000-9d9e42f372dfbb0831b9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
45 3.67 37
60 3 30
71 1.03 10
72 25.9 259
73 1.66 17
83 1.03 10
90 1.03 10
98 1.08 11
99 0.99 10
100 6.45 65
113 4.3 43
114 75.51 755
115 51.58 516
116 4.57 46
127 3.09 31
145 6.54 65
160 1.97 20
161 2.02 20
170 1.7 17
171 1.43 14
185 56.39 564
186 19.94 199
187 4.21 42
199 2.87 29
213 1.3 13
214 5.2 52
270 2.55 26
301 4.61 46
302 3.58 36
//
system version 2.2.8-SNAPSHOT