MassBank Record: JP000107



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

ACCESSION: JP000107
RECORD_TITLE: N-ACETYL-VALYL-LEUCYL-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$NAME: N-ACETYL-VALYL-LEUCYL-ALANINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H31N3O5 CH$EXACT_MASS: 357.22637 CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(NC(C)=O)C(C)C CH$IUPAC: InChI=1S/C17H31N3O5/c1-9(2)8-13(15(22)18-11(5)17(24)25-7)20-16(23)14(10(3)4)19-12(6)21/h9-11,13-14H,8H2,1-7H3,(H,18,22)(H,19,21)(H,20,23)/t11-,13-,14-/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$SPLASH: splash10-000i-9200000000-812ce3afc52d4fbd2c4d PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 15 5.2 52 27 2.7 27 28 4.3 43 29 0.27 3 30 12.7 127 39 1.2 12 41 5 50 42 0.34 3 43 11.9 119 44 16.4 164 55 9.5 95 56 0.36 4 57 2.6 26 58 3.8 38 59 1.7 17 60 0.15 2 69 2.5 25 70 5.1 51 71 1.5 15 72 3.63 36 73 2.3 23 83 1.3 13 84 1.6 16 85 0.11 1 86 99.99 999 87 6.7 67 98 1.9 19 99 0.12 1 100 3.4 34 102 2.1 21 104 2.5 25 113 0.15 2 114 21 210 115 6.1 61 126 1.1 11 141 0.15 2 142 6.6 66 158 2.7 27 169 1.1 11 183 0.2 2 202 1.4 14 227 6.3 63 228 3 30 243 0.15 2 255 2.7 27 301 3.2 32 357 0.6 6 //