ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005444
RECORD_TITLE: METYL 2(S)-(TERT-BUTOXYCARBONYL)AMINO-4-METHYLPENTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HIRAMA M, TOHOKU UNIV. FACULTY OF SCIENCE DEPT. OF CHEMISTRY YUKIBUNSEKI
LICENSE: CC BY-NC-SA

CH$NAME: METYL 2(S)-(TERT-BUTOXYCARBONYL)AMINO-4-METHYLPENTANOATE
CH$NAME: (S)-N-(TERT-BUTOXYCARBONYL)LEUCINE METHY ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₃NO₄
CH$EXACT_MASS: 245.16271
CH$SMILES: COC(=O)C([H])(CC(C)C)NC(=O)OC(C)(C)C
CH$IUPAC: InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
CH$LINK: INCHIKEY QSEVMIMUBKMNOU-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID40446903

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 14 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0540-8900000000-70377ac7c04a4b71bd5f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  18 1.7 17
  41 0.9 9
  43 2.1 21
  55 0.06 1
  56 3.1 31
  57 62 620
  58 0.6 6
  59 0.22 2
  69 0.9 9
  74 1.3 13
  82 0.7 7
  83 0.03 0
  84 0.3 3
  85 0.7 7
  86 70.1 701
  87 0.27 3
  88 4.2 42
  101 1.1 11
  112 1.1 11
  113 0.12 1
  128 1 10
  129 0.7 7
  130 99.99 999
  131 0.54 5
  132 0.9 9
  133 4.2 42
  140 9 90
  141 0.25 3
  142 1.5 15
  143 0.4 4
  144 10.7 107
  145 0.14 1
  146 1.3 13
  147 0.3 3
  154 1.2 12
  157 0.12 1
  158 1.3 13
  172 4.4 44
  174 1.2 12
  186 4.5 45
  187 5.5 55
  188 1.1 11
  189 1.5 15
  190 0.34 3
  191 0.4 4
  246 0.7 7
//