MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001490

N-ACETYL-GLYCYL-PHENYLALANYL-ISOLEUCYL-GLYCINE METHYL ESTER; FD-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001490
RECORD_TITLE: N-ACETYL-GLYCYL-PHENYLALANYL-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

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CH$NAME: N-ACETYL-GLYCYL-PHENYLALANYL-ISOLEUCYL-GLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₂N₄O₆
CH$EXACT_MASS: 448.23218
CH$SMILES: COC(=O)CNC(=O)C([H])(NC(=O)C([H])(NC(=O)CNC(C)=O)Cc(c1)cccc1)C([H])(C)CC
CH$IUPAC: InChI=1S/C22H32N4O6/c1-5-14(2)20(22(31)24-13-19(29)32-4)26-21(30)17(11-16-9-7-6-8-10-16)25-18(28)12-23-15(3)27/h6-10,14,17,20H,5,11-13H2,1-4H3,(H,23,27)(H,24,31)(H,25,28)(H,26,30)/t14-,17+,20-/m0/s1
CH$LINK: INCHIKEY UVUSOYPESJDGFD-NQYLQCIDSA-N

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

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0002-0000900000-3d22d52999aa0ded1395
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  332 12.25 123
  333 3.46 35
  448 99.99 999
  449 57.12 571
  450 16.18 162
  803 2.88 29
  919 6.5 65
  920 2.97 30
  921 3.91 39
//