ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002448
RECORD_TITLE: (3R)-4-(TERT-BUTYLTHIO)-3-ETHOXYCARBONYLAMINO-2-BUTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (3R)-4-(TERT-BUTYLTHIO)-3-ETHOXYCARBONYLAMINO-2-BUTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₁NO₃S
CH$EXACT_MASS: 247.12421
CH$SMILES: CCOC(=O)NC([H])(C(C)=O)CSC(C)(C)C
CH$IUPAC: InChI=1S/C11H21NO3S/c1-6-15-10(14)12-9(8(2)13)7-16-11(3,4)5/h9H,6-7H2,1-5H3,(H,12,14)/t9-/m0/s1
CH$LINK: INCHIKEY BAGLPLXESBBWNF-VIFPVBQESA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0zfr-0950000000-ede10557df1ec9c485d6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57 10.4 104
  76 2.8 28
  90 1.1 11
  101 0.41 4
  102 16 160
  103 17.6 176
  104 5.7 57
  107 0.33 3
  108 1.1 11
  115 3.9 39
  145 3 30
  146 0.3 3
  148 9.4 94
  149 6.9 69
  150 8.8 88
  157 0.13 1
  158 99.99 999
  159 6.6 66
  160 2.5 25
  174 0.24 2
  204 96.5 965
  205 9.4 94
  206 2 20
  247 0.13 1
  248 1.3 13
//