ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001489
RECORD_TITLE: N-ACETYL-GLYCYL-ISOLEUCYL-ISOLEUCYL-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$NAME: N-ACETYL-GLYCYL-ISOLEUCYL-ISOLEUCYL-GLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₄N₄O₆
CH$EXACT_MASS: 414.24783
CH$SMILES: COC(=O)CNC(=O)C([H])(NC(=O)C([H])(NC(=O)CNC(C)=O)C([H])(C)CC)C([H])(C)CC
CH$IUPAC: InChI=1S/C19H34N4O6/c1-7-11(3)16(18(27)21-10-15(26)29-6)23-19(28)17(12(4)8-2)22-14(25)9-20-13(5)24/h11-12,16-17H,7-10H2,1-6H3,(H,20,24)(H,21,27)(H,22,25)(H,23,28)/t11-,12-,16-,17-/m0/s1
CH$LINK: INCHIKEY OHYIWPIFHCOLOP-SYWGBEHUSA-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$SPLASH: splash10-014j-0240900010-d019962008c4ce3fdd35
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  69 2.11 21
  72 5.99 60
  85 3.47 35
  185 25.19 252
  186 4.68 47
  199 16.93 169
  200 2.15 22
  229 14.15 142
  230 9.39 94
  298 52.31 523
  299 7.93 79
  368 1.64 16
  397 2.04 20
  411 1.94 19
  414 22.61 226
  415 99.99 999
  416 19.55 196
  417 4.52 45
  429 2.71 27
  437 7.02 70
  528 7.08 71
  562 1.89 19
  720 1.71 17
  777 2.44 24
  778 1.34 13
  793 3.06 31
  795 1.66 17
  828 3.04 30
  829 9.96 100
  830 1.66 17
  849 2.08 21
  850 2.03 20
  851 3.04 30
  852 1.12 11
//