ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000253
RECORD_TITLE: N-ACETYL-ALANYL-VALYL-GLYCINE METHYL ESTER; FD-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$NAME: N-ACETYL-ALANYL-VALYL-GLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(C(C)C)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(13(20)14-6-10(18)21-5)16-12(19)8(3)15-9(4)17/h7-8,11H,6H2,1-5H3,(H,14,20)(H,15,17)(H,16,19)/t8-,11+/m0/s1
CH$LINK: INCHIKEY UEGJWOSKZCVBFS-GZMMTYOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0f79-9426000000-86c73065a9db8beb4458
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53 43.57 436
  85 99.99 999
  86 33.02 330
  87 10.09 101
  107 11.92 119
  116 12.38 124
  118 3.66 37
  159 4.12 41
  181 8.25 83
  185 57.33 573
  186 5.04 50
  215 34.86 349
  223 6.42 64
  256 7.33 73
  295 7.79 78
  301 49.08 491
  302 51.83 518
  303 5.96 60
  370 12.84 128
  387 13.76 138
  447 2.75 28
  487 5.5 55
  603 6.42 64
//