MassBank Record: JP000108



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

ACCESSION: JP000108
RECORD_TITLE: N-ACETYL-VALYL-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$NAME: N-ACETYL-VALYL-PHENYLALANYL-ALANINE METHYLESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H29N3O5 CH$EXACT_MASS: 391.21072 CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(NC(C)=O)C(C)C CH$IUPAC: InChI=1S/C20H29N3O5/c1-12(2)17(22-14(4)24)19(26)23-16(11-15-9-7-6-8-10-15)18(25)21-13(3)20(27)28-5/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t13-,16+,17+/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$SPLASH: splash10-00dl-5910000000-ceaf83fcc7edcc07137e PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 15 7.7 77 27 3.3 33 28 8.7 87 29 0.4 4 30 6.9 69 31 1.1 11 39 2.3 23 41 0.53 5 42 4.2 42 43 19.9 199 44 19.6 196 51 0.12 1 54 1.1 11 55 17 170 56 5.9 59 57 0.4 4 58 6.5 65 59 2.9 29 60 2.7 27 65 0.23 2 69 2.5 25 70 5.2 52 71 2.6 26 72 7.15 72 73 4.3 43 77 3.1 31 78 1.4 14 83 0.18 2 91 1.3 13 92 3.3 33 93 1.2 12 99 0.32 3 100 4.5 45 102 4.2 42 103 5.7 57 104 0.7 7 105 1.6 16 112 1.1 11 114 39.3 393 115 0.88 9 117 1.3 13 118 2.1 21 119 7.2 72 120 99.99 999 121 10.2 102 127 1.2 12 128 3.5 35 131 1.06 11 132 2.3 23 142 21.9 219 143 2 20 146 0.38 4 147 1.2 12 159 3.4 34 174 11.7 117 175 0.32 3 189 1.2 12 203 1.2 12 217 2.3 23 218 0.11 1 229 1.2 12 233 11.5 115 234 10.2 102 235 0.35 4 250 2.8 28 251 1.6 16 261 1.5 15 262 0.18 2 277 2.1 21 288 1.3 13 289 4.5 45 290 0.12 1 247 1.2 12 348 1 10 360 1.3 13 391 0.97 10 392 3.2 32 393 1 10 //