MassBank Record: JP000114



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

ACCESSION: JP000114
RECORD_TITLE: N-ACETYL-ALANYL-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$NAME: N-ACETYL-ALANYL-LEUCYL-ALANINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H27N3O5 CH$EXACT_MASS: 329.19507 CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(CC(C)C)NC(=O)C([H])(C)NC(C)=O CH$IUPAC: InChI=1S/C15H27N3O5/c1-8(2)7-12(14(21)17-10(4)15(22)23-6)18-13(20)9(3)16-11(5)19/h8-10,12H,7H2,1-6H3,(H,16,19)(H,17,21)(H,18,20)/t9-,10-,12+/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$SPLASH: splash10-000i-9000000000-1adbc70553247967d91b PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 15 2.2 22 27 1.6 16 28 2.2 22 29 0.1 1 30 7.6 76 41 2.9 29 42 3.2 32 43 0.8 8 44 48 480 45 1.6 16 55 3.5 35 56 0.13 1 57 1 10 59 1.3 13 69 1.5 15 70 0.41 4 72 2.5 25 84 1.3 13 86 99.99 999 87 1.18 12 98 1.6 16 99 1.1 11 102 1.3 13 104 0.22 2 126 1.1 11 141 1.6 16 158 3.5 35 183 0.29 3 199 4.5 45 200 2.2 22 201 1.6 16 227 0.32 3 243 2.2 22 273 1 10 329 0.5 5 //