ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000241
RECORD_TITLE: 3-(2-METHYLTHIOETHYL)-2,5-PIPRAZINEDIONE; 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$NAME: 3-(2-METHYLTHIOETHYL)-2,5-PIPRAZINEDIONE
CH$NAME: CYCLO-GLYCYL-METHIONINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂N₂O₂S
CH$EXACT_MASS: 188.06195
CH$SMILES: CSCCC(N1)C(=O)NCC(=O)1
CH$IUPAC: InChI=1S/C7H12N2O2S/c1-12-3-2-5-7(11)8-4-6(10)9-5/h5H,2-4H2,1H3,(H,8,11)(H,9,10)
CH$LINK: INCHIKEY BYJGBWBCRKWFFX-UHFFFAOYSA-N

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$SPLASH: splash10-03di-9400000000-7c0ae676189164f0be22
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  14 1.5 15
  15 3.9 39
  26 1.7 17
  27 1.42 14
  28 40.1 401
  29 9.2 92
  30 44.3 443
  31 0.15 2
  32 5.5 55
  35 5.3 53
  39 5.4 54
  40 0.17 2
  41 11.6 116
  42 10.9 109
  43 3.4 34
  44 0.41 4
  45 10 100
  46 4.3 43
  47 9.9 99
  48 0.48 5
  49 2.4 24
  52 1.3 13
  54 6.9 69
  55 0.55 6
  56 19.5 195
  57 21.3 213
  58 2.9 29
  59 0.39 4
  60 1.6 16
  61 25.9 259
  62 12.9 129
  63 0.2 2
  67 2 20
  68 2.9 29
  69 2 20
  70 0.16 2
  71 1.3 13
  72 1.2 12
  73 1.6 16
  74 0.15 2
  75 6.3 63
  82 1.5 15
  83 1.4 14
  84 0.31 3
  85 13.5 135
  86 10.6 106
  87 1.3 13
  88 0.36 4
  97 1 10
  98 1.2 12
  99 19.7 197
  100 0.16 2
  111 1.5 15
  113 3.2 32
  114 99.99 999
  115 0.56 6
  116 1.2 12
  126 1.7 17
  127 15 150
  128 0.12 1
  140 4 40
  141 1.4 14
  188 28.1 281
  189 0.31 3
  190 1.4 14
//