MassBank Record: JP000296



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

ACCESSION: JP000296
RECORD_TITLE: N-ACETYL-GLYCYL-GLYCYL-ALANINE 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$NAME: N-ACETYL-GLYCYL-GLYCYL-ALANINE METHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H17N3O5 CH$EXACT_MASS: 259.11682 CH$SMILES: COC(=O)C([H])(C)NC(=O)CNC(=O)CNC(C)=O CH$IUPAC: InChI=1S/C10H17N3O5/c1-6(10(17)18-3)13-9(16)5-12-8(15)4-11-7(2)14/h6H,4-5H2,1-3H3,(H,11,14)(H,12,15)(H,13,16)/t6-/m1/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$SPLASH: splash10-0f8c-9210000000-e3bc249c7c916b046636 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 14 1.1 11 15 15.8 158 27 3 30 28 2.76 28 29 4.9 49 30 99.99 999 31 5.8 58 32 0.27 3 40 1 10 41 3.8 38 42 9.8 98 43 3.51 35 44 93.7 937 45 7.3 73 54 1 10 55 0.23 2 56 6.8 68 57 5.8 58 58 4.2 42 59 0.58 6 60 5.2 52 69 1.2 12 70 4.7 47 71 0.54 5 72 29.9 299 73 28.5 285 74 1.7 17 83 0.1 1 85 4.2 42 86 3.2 32 87 3.3 33 88 0.92 9 99 4.6 46 100 50 500 101 4.1 41 102 0.48 5 104 5.6 56 113 2.2 22 114 1.8 18 127 1.65 17 128 2.1 21 129 7 70 130 25.4 254 131 0.19 2 145 3.3 33 155 3.5 35 156 1 10 157 1.41 14 158 1.3 13 187 5.6 56 200 40.5 405 201 0.43 4 259 1.1 11 //