ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007606
RECORD_TITLE: N-ACETYLGLYCYLPHENYLALANYLALANINE 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$NAME: N-ACETYLGLYCYLPHENYLALANYLALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃N₃O₅
CH$EXACT_MASS: 349.16377
CH$SMILES: CC(=O)NCC(=O)NC([H])(Cc(c1)cccc1)C(=O)NC([H])(C)C(=O)OC
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(17(24)25-3)19-16(23)14(9-13-7-5-4-6-8-13)20-15(22)10-18-12(2)21/h4-8,11,14H,9-10H2,1-3H3,(H,18,21)(H,19,23)(H,20,22)/t11-,14+/m0/s1
CH$LINK: INCHIKEY RTYWHWDOFGCNND-SMDDNHRTSA-N

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 15 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00di-0922000000-d229c0a9a3717a1e08ba
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  102 2.1 21
  104 6 60
  119 3.4 34
  120 99.99 999
  121 9.5 95
  127 1.8 18
  131 7.8 78
  146 0.75 8
  159 19.4 194
  160 1.5 15
  161 1 10
  174 3.84 38
  175 20.2 202
  217 1.4 14
  218 3.2 32
  219 1.07 11
  220 7.3 73
  221 1.3 13
  232 2.6 26
  233 7.87 79
  234 17 170
  235 2.6 26
  246 3.1 31
  247 1.09 11
  248 1.7 17
  249 1.4 14
  290 3 30
  317 0.42 4
  318 2.3 23
  349 37 370
  350 9.3 93
  351 1.7 17
//