MassBank Record: JP000095

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N-ACETYL-ASPARTIC ACID DIETHYLESTER; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP000095
RECORD_TITLE: N-ACETYL-ASPARTIC ACID DIETHYLESTER; 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$NAME: N-ACETYL-ASPARTIC ACID DIETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H17NO5
CH$EXACT_MASS: 231.110669999999998935891198925673961639404296875
CH$SMILES: CCOC(=O)CC([H])(NC(C)=O)C(=O)OCC
CH$IUPAC: InChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
CH$LINK: COMPTOX DTXSID40147807
CH$LINK: INCHIKEY XQGDGRNHLJLQOV-QMMMGPOBSA-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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-066r-4900000000-282f05fbc89b8e675249
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 4.2 42
  27 6.7 67
  28 8.8 88
  29 1.58 16
  30 2.2 22
  32 1.6 16
  41 1.4 14
  42 0.44 4
  43 37.4 374
  44 5.9 59
  55 1.1 11
  60 0.17 2
  70 11.6 116
  74 5.6 56
  85 1.1 11
  88 0.32 3
  99 2.3 23
  102 3.5 35
  116 99.99 999
  117 0.46 5
  158 58.1 581
  159 3.5 35
  186 5.6 56
  188 0.1 1
  231 1.3 13
//