ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010281
RECORD_TITLE: METHYL 2-CYANO-3-METHYL-5-PHENYLPYRROLIDINE-4-CARBOXYLATE ((2S)2,3-CIS-3,4-TRANS-4,5-CIS); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 2-CYANO-3-METHYL-5-PHENYLPYRROLIDINE-4-CARBOXYLATE ((2S)2,3-CIS-3,4-TRANS-4,5-CIS)
CH$NAME: METHYL (2S,3R,4R,5S)-2-CYANO-3-METHYL-5-PHENYLPYRROLIDINE-4-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₆N₂O₂
CH$EXACT_MASS: 244.12118
CH$SMILES: COC(=O)C(C(C)2)C(NC(C#N)2)c(c1)cccc1
CH$IUPAC: InChI=1S/C14H16N2O2/c1-9-11(8-15)16-13(12(9)14(17)18-2)10-6-4-3-5-7-10/h3-7,9,11-13,16H,1-2H3/t9-,11+,12+,13+/m0/s1
CH$LINK: INCHIKEY VPTFVHPYMABDRZ-WKSBVSIWSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01ow-2900000000-4b4f48012c1f776a5e13
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39 4.36 44
  41 5.79 58
  51 4.76 48
  53 3.93 39
  59 2.89 29
  63 2.46 25
  66 3.57 36
  69 8.66 87
  76 8.93 89
  77 3.94 39
  81 13.66 137
  89 7.31 73
  90 6.81 68
  91 8.43 84
  101 8.61 86
  103 3.21 32
  104 6.38 64
  106 3.5 35
  115 6.19 62
  116 7.95 80
  117 13.55 136
  118 5.05 51
  128 2.76 28
  129 2.89 29
  131 8.99 90
  143 3.7 37
  144 76.73 767
  145 99.99 999
  146 11.73 117
  147 7.05 71
  157 1.76 18
  158 4.78 48
  161 2.05 21
  162 13.76 138
  163 38.9 389
  164 4.27 43
  167 1.85 19
  169 4.52 45
  171 2.2 22
  177 4 40
  183 1.86 19
  213 14.59 146
  214 2.14 21
  243 2.9 29
  244 15.64 156
  245 2.2 22
//