ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000089
RECORD_TITLE: N-ACETYL-VALINE METHYLESTER; 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$NAME: N-ACETYL-VALINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₅NO₃
CH$EXACT_MASS: 173.10519
CH$SMILES: COC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1
CH$LINK: INCHIKEY KCHNPFJMSOGXIT-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID30348548

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$SPLASH: splash10-022c-9100000000-22609d8ed02f02a27152
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  14 1.2 12
  15 29 290
  27 9 90
  28 2.37 24
  29 5.7 57
  30 9 90
  31 1.1 11
  33 0.82 8
  39 7 70
  40 1.7 17
  41 9.8 98
  42 0.45 5
  43 58.2 582
  44 1.7 17
  45 1.2 12
  53 0.1 1
  54 2.1 21
  55 18.7 187
  56 10.7 107
  57 0.8 8
  59 2.4 24
  60 14.3 143
  69 1.3 13
  70 0.52 5
  71 4.8 48
  72 99.99 999
  73 5.4 54
  74 0.26 3
  82 1.6 16
  83 2.8 28
  84 1 10
  88 3.71 37
  89 6.5 65
  98 1.5 15
  99 15.8 158
  100 0.12 1
  102 1 10
  114 52.1 521
  115 4.4 44
  116 0.14 1
  126 1 10
  130 1.9 19
  131 3.7 37
  142 0.13 1
  173 0.9 9
//