MassBank Record: JP000109



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

ACCESSION: JP000109
RECORD_TITLE: N-ACETYL-GLYCYL-PHENYLALANYL-GLYCINE 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$NAME: N-ACETYL-GLYCYL-PHENYLALANYL-GLYCINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H21N3O5 CH$EXACT_MASS: 335.14812 CH$SMILES: COC(=O)CNC(=O)C([H])(NC(=O)CNC(C)=O)Cc(c1)cccc1 CH$IUPAC: InChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)19-13(8-12-6-4-3-5-7-12)16(23)18-10-15(22)24-2/h3-7,13H,8-10H2,1-2H3,(H,17,20)(H,18,23)(H,19,21)/t13-/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$SPLASH: splash10-00di-6920000000-b559091fb0443ab4d6d2 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 27 1.4 14 28 7.6 76 29 2.9 29 30 6.37 64 31 4.1 41 39 2.4 24 41 3.4 34 42 2.45 25 43 24.5 245 44 5.4 54 45 2.7 27 51 0.22 2 55 3.2 32 56 7.2 72 57 3.2 32 58 1.3 13 59 1.6 16 63 1.1 11 65 5.3 53 69 0.15 2 71 1.7 17 72 23.3 233 73 5.3 53 77 0.48 5 78 2 20 85 5.7 57 86 1.5 15 88 0.41 4 89 1.5 15 90 4 40 91 20.6 206 92 0.54 5 93 1.7 17 100 30.7 307 101 1.7 17 102 0.14 1 103 9.4 94 104 4.2 42 105 1.5 15 113 0.42 4 114 1.5 15 117 4 40 118 3.9 39 119 0.83 8 120 99.99 999 121 9.5 95 128 4.1 41 130 0.15 2 131 8 80 132 4.3 43 133 1.6 16 145 1.27 13 146 18.1 181 147 2.2 22 149 1.1 11 160 0.27 3 161 1 10 175 1.3 13 186 1.1 11 187 0.14 1 203 1.7 17 218 10.3 103 219 29.9 299 220 0.78 8 221 1.1 11 246 1.4 14 247 3.9 39 304 0.13 1 335 5.5 55 336 1.4 14 //