MassBank Record: JP000105



 N-ACETYL-VALYL-GLYCYL-ALANINE METHYLESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000105
RECORD_TITLE: N-ACETYL-VALYL-GLYCYL-ALANINE 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$NAME: N-ACETYL-VALYL-GLYCYL-ALANINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H23N3O5 CH$EXACT_MASS: 301.16377 CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)C([H])(NC(C)=O)C(C)C CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-9(4)17)12(19)14-6-10(18)15-8(3)13(20)21-5/h7-8,11H,6H2,1-5H3,(H,14,19)(H,15,18)(H,16,17)/t8-,11-/m0/s1
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$SPLASH: splash10-00dl-9200000000-df1041cd3e7b5e1e460e PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 15 12.1 121 27 4.1 41 28 10.6 106 29 0.51 5 30 27.4 274 31 1.1 11 39 2.2 22 41 0.52 5 42 5.6 56 43 24 240 44 32.5 325 45 0.15 2 54 1.1 11 55 17.7 177 56 9.1 91 57 0.67 7 58 7.3 73 59 2.4 24 60 4.8 48 69 0.29 3 70 4.4 44 71 2.1 21 72 99.99 999 73 0.63 6 83 2.7 27 84 1.6 16 85 4 40 86 0.16 2 98 1.7 17 99 2.7 27 100 7 70 101 0.16 2 102 2.2 22 104 5.4 54 113 8.7 87 114 6.7 67 115 24 240 116 1.8 18 127 2.7 27 128 0.12 1 142 12.7 127 143 1.3 13 145 2.5 25 156 0.13 1 161 2.3 23 172 1.2 12 173 3.4 34 199 1.21 12 200 1.5 15 242 9.1 91 243 1.4 14 259 0.15 2 301 1.1 11 302 1.1 11 //