ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000101
RECORD_TITLE: 3-ISOBUTYL-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$NAME: 3-ISOBUTYL-2,5-PIPERADINEDIONE
CH$NAME: CYCLOGLYCYL-LEUCINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₄N₂O₂
CH$EXACT_MASS: 170.10553
CH$SMILES: CC(C)CC(N1)C(=O)NCC(=O)1
CH$IUPAC: InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)
CH$LINK: INCHIKEY VQFHWKRNHGHZTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60973726

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$SPLASH: splash10-01si-9200000000-ba9e68b58d73914a6ae0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 5.5 55
  27 15.9 159
  28 33.7 337
  29 14.1 141
  30 99.99 999
  31 1.3 13
  40 9.7 97
  41 1.9 19
  42 19.3 193
  43 9 90
  44 23 230
  45 8.6 86
  53 1.7 17
  54 2 20
  55 6.7 67
  56 15.4 154
  57 9.7 97
  58 2.1 21
  59 1 10
  67 1 10
  68 1.9 19
  69 1.8 18
  70 5.3 53
  84 15.9 159
  85 17.9 179
  86 5.2 52
  98 1.3 13
  99 7.4 74
  113 6.2 62
  114 78 780
  115 4.4 44
  127 8.5 85
  169 0.3 3
  170 0.3 3
  171 1.1 11
//