ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000103
RECORD_TITLE: 3-METHYL-6-ISOPROPYL-2,5-PIPERADINEDIONE; 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$NAME: 3-METHYL-6-ISOPROPYL-2,5-PIPERADINEDIONE
CH$NAME: CYCLOALANYL-VALINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14N2O2
CH$EXACT_MASS: 170.10553
CH$SMILES: CC(C)C(N1)C(=O)NC(C)C(=O)1
CH$IUPAC: InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)
CH$LINK: INCHIKEY ORLDMMKUTCCBSM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50934240
AC$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: splash10-004l-9300000000-da049db4a8457186b053
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  15 10.1 101
  26 3 30
  27 20.5 205
  28 48.9 489
  29 11.6 116
  30 7.1 71
  38 1 10
  39 11.2 112
  40 3 30
  41 18 180
  42 18 180
  43 14.9 149
  44 99.99 999
  45 3.5 35
  53 1.4 14
  54 3.7 37
  55 13.2 132
  56 14 140
  57 7.8 78
  58 1.8 18
  68 1.6 16
  69 9.3 93
  70 4.8 48
  71 7.7 77
  72 32.4 324
  73 2.9 29
  83 2.3 23
  84 11 110
  85 8.7 87
  98 1.1 11
  99 22.8 228
  100 2.9 29
  111 1.6 16
  112 2.3 23
  113 26.3 263
  114 2.1 21
  127 12.5 125
  128 94.4 944
  129 6.9 69
  155 1.4 14
  170 1 10
  171 1.4 14
//
