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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007599

N-ACETYLALANYLPHENYLALANYLGLYCINE METHYL ESTER; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007599
RECORD_TITLE: N-ACETYLALANYLPHENYLALANYLGLYCINE 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$NAME: N-ACETYLALANYLPHENYLALANYLGLYCINE METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H23N3O5
CH$EXACT_MASS: 349.16377
CH$SMILES: COC(=O)CNC(=O)C([H])(Cc(c1)cccc1)NC(=O)C([H])(C)NC(C)=O
CH$IUPAC: InChI=1S/C17H23N3O5/c1-11(19-12(2)21)16(23)20-14(9-13-7-5-4-6-8-13)17(24)18-10-15(22)25-3/h4-8,11,14H,9-10H2,1-3H3,(H,18,24)(H,19,21)(H,20,23)/t11-,14+/m0/s1
CH$LINK: INCHIKEY YJHFROAAFUSFCE-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$SPLASH: splash10-00xr-0950000000-58d5f414e113dc6bc76f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  90 1.6 16
  114 38.1 381
  115 2.3 23
  119 0.44 4
  120 99.99 999
  121 9.2 92
  131 10.6 106
  145 0.6 6
  146 27.2 272
  147 3.5 35
  160 2.1 21
  187 0.19 2
  203 1.5 15
  218 14 140
  219 71.1 711
  220 3.78 38
  221 7.2 72
  232 2.7 27
  233 7.4 74
  234 0.26 3
  236 7.2 72
  237 1.8 18
  260 5.5 55
  261 0.55 6
  263 3.7 37
  305 9.2 92
  306 3.6 36
  348 1.8 18
  349 5.5 55
//

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