MassBank Record: JP000112



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

ACCESSION: JP000112
RECORD_TITLE: N-ACETYL-ALANYL-PHENYLALANYL-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$NAME: N-ACETYL-ALANYL-PHENYLALANYL-ALANINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H25N3O5 CH$EXACT_MASS: 363.17942 CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O CH$IUPAC: InChI=1S/C18H25N3O5/c1-11(19-13(3)22)16(23)21-15(10-14-8-6-5-7-9-14)17(24)20-12(2)18(25)26-4/h5-9,11-12,15H,10H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)/t11-,12-,15+/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$SPLASH: splash10-006x-9710000000-2dafa5daed5173667129 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 15 5.7 57 27 1.8 18 28 5.3 53 29 0.14 1 30 3 30 39 1.2 12 41 1.3 13 42 0.57 6 43 15 150 44 79.2 792 45 2.7 27 51 0.1 1 55 2.2 22 56 1.5 15 57 1.5 15 58 0.15 2 59 2.8 28 65 3 30 70 3.8 38 72 0.3 3 77 2.7 27 78 1.2 12 86 25 250 87 0.81 8 91 11 110 92 2.8 28 99 2.7 27 102 0.37 4 103 5.3 53 104 6.1 61 105 1.3 13 114 1.85 19 115 1.3 13 118 1.6 16 119 5.5 55 120 99.99 999 121 8 80 127 1.5 15 128 2.8 28 131 0.13 1 132 2.6 26 146 3.9 39 147 1.5 15 159 0.46 5 174 9.1 91 175 3.8 38 217 2.4 24 232 0.11 1 233 12.4 124 234 6.8 68 235 2.2 22 261 0.42 4 363 3.3 33 364 1.7 17 //