MassBank Record: JP000110



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

ACCESSION: JP000110
RECORD_TITLE: N-ACETYL-ALANYL-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$NAME: N-ACETYL-ALANYL-PHENYLALANYL-GLYCINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H23N3O5 CH$EXACT_MASS: 349.16377 CH$SMILES: COC(=O)CNC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(19-12(2)21)16(23)20-14(9-13-7-5-4-6-8-13)17(24)18-10-15(22)25-3/h4-8,11,14H,9-10H2,1-3H3,(H,18,24)(H,19,21)(H,20,23)/t11-,14-/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$SPLASH: splash10-006x-9610000000-cb3179bef4e76d5ab994 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 15 5 50 27 2.9 29 28 7 70 29 0.38 4 30 10.7 107 31 1.3 13 39 2.5 25 41 0.32 3 42 7.2 72 43 22.2 222 44 96.5 965 45 0.42 4 51 2.5 25 55 3.9 39 56 6.9 69 57 0.43 4 58 1.2 12 59 3.1 31 60 1.2 12 63 0.13 1 65 3.9 39 68 1.3 13 69 2.7 27 70 0.26 3 71 1.9 19 72 4.9 49 74 1.8 18 77 0.46 5 78 3.3 33 83 2.1 21 84 1.5 15 85 0.31 3 86 35.9 359 87 14.9 149 88 4.3 43 89 0.23 2 90 4.6 46 91 16.6 166 92 4.7 47 93 0.19 2 97 1.3 13 99 1.3 13 102 1.8 18 103 0.77 8 104 4.7 47 105 3.5 35 112 1.4 14 113 0.37 4 114 29.7 297 115 3.7 37 116 1.1 11 117 0.27 3 118 4.2 42 119 7.2 72 120 99.99 999 121 1.07 11 128 4.2 42 130 1.6 16 131 16.9 169 132 0.42 4 145 5.3 53 146 13.4 134 147 3.4 34 149 0.13 1 159 1 10 160 3.2 32 175 3.2 32 187 0.2 2 189 1 10 203 2.3 23 218 7.6 76 219 1.9 19 220 11.2 112 221 3.4 34 232 1.1 11 233 0.41 4 234 1.5 15 236 2.8 28 260 1.9 19 261 0.59 6 262 1 10 263 2.5 25 305 3.4 34 306 0.13 1 318 2.5 25 349 6.3 63 350 2.3 23 //