ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000254
RECORD_TITLE: N-ACETYL-GLYCYL-VALYL-ALANINE 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$NAME: N-ACETYL-GLYCYL-VALYL-ALANINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₃N₃O₅
CH$EXACT_MASS: 301.16377
CH$SMILES: COC(=O)C([H])(C)NC(=O)C([H])(C(C)C)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5/c1-7(2)11(16-10(18)6-14-9(4)17)12(19)15-8(3)13(20)21-5/h7-8,11H,6H2,1-5H3,(H,14,17)(H,15,19)(H,16,18)/t8-,11+/m0/s1
CH$LINK: INCHIKEY ODXCZVQCPDKJQW-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$SPLASH: splash10-0udi-0319000000-f97d2fa4c4daceef5b07
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  53 2.39 24
  55 2.39 24
  57 3.66 37
  65 1.69 17
  85 1.26 13
  95 3.24 32
  114 3.8 38
  115 2.53 25
  132 1.12 11
  142 4.65 47
  143 24.4 244
  151 2.96 30
  154 1.83 18
  161 4.79 48
  169 3.38 34
  171 29.33 293
  172 3.38 34
  176 1.55 16
  181 3.94 39
  216 6.48 65
  222 1.55 16
  223 2.25 23
  224 5.5 55
  229 3.24 32
  230 2.96 30
  232 1.83 18
  241 2.25 23
  242 2.39 24
  244 1.69 17
  248 2.82 28
  276 1.55 16
  284 10.43 104
  286 2.39 24
  298 1.41 14
  300 2.11 21
  301 97.03 970
  302 99.99 999
  303 25.93 259
  315 11.7 117
  316 8.6 86
  317 4.51 45
  340 1.41 14
  343 2.25 23
  355 1.26 13
  368 1.83 18
  381 2.11 21
  388 1.12 11
  401 4.93 49
  461 1.41 14
  472 2.39 24
  473 1.69 17
  486 1.83 18
  488 1.12 11
  491 1.55 16
  510 2.11 21
  545 1.83 18
  558 1.97 20
  601 1.12 11
  602 3.1 31
  603 7.47 75
  604 4.51 45
//