ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010075
RECORD_TITLE: N-(3,7,11,15-TETRAMETHYL-2,6,10,14-HEXADECATETRAEN-1-YL)-EPSILON-CAPROLACTAM; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: N-(3,7,11,15-TETRAMETHYL-2,6,10,14-HEXADECATETRAEN-1-YL)-EPSILON-CAPROLACTAM
CH$NAME: 1-(3,7,11,15-TETRAMETHYL-2,6,10,14-HEXADECATETRAEN-1-YL)-AZACYCLOHEPTAN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₃NO
CH$EXACT_MASS: 385.33447
CH$SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCN(C1)C(=O)CCCC1
CH$IUPAC: InChI=1S/C26H43NO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)19-21-27-20-8-6-7-18-26(27)28/h12,14,16,19H,6-11,13,15,17-18,20-21H2,1-5H3/b23-14+,24-16+,25-19+
CH$LINK: INCHIKEY CEMMKPPUZSMGFQ-PHPAXXOYSA-N

AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-003s-5920000000-ffe1f8ac06f524066a17
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  29 1.2 12
  30 5.6 56
  39 5.5 55
  41 2.53 25
  43 5.1 51
  44 1.9 19
  53 7.6 76
  55 1.74 17
  56 6.7 67
  57 2.7 27
  67 7.5 75
  68 0.78 8
  69 47.6 476
  70 3.8 38
  71 4.1 41
  77 0.41 4
  79 4.4 44
  80 6.2 62
  81 12.8 128
  82 0.36 4
  83 3.1 31
  84 5.4 54
  85 4.5 45
  91 0.72 7
  93 12.2 122
  94 6.3 63
  95 6.2 62
  96 1.96 20
  97 7.3 73
  98 15.2 152
  99 5.6 56
  105 0.68 7
  107 6 60
  108 4.3 43
  109 4.7 47
  112 0.5 5
  114 24.5 245
  119 3.3 33
  121 5.8 58
  122 0.5 5
  123 5.6 56
  126 96.6 966
  127 11.2 112
  133 0.5 5
  134 4.7 47
  135 12.3 123
  136 5.6 56
  137 0.42 4
  138 12.4 124
  147 5.4 54
  148 4.4 44
  152 0.73 7
  161 4.5 45
  166 4.3 43
  167 4 40
  179 0.54 5
  180 99.99 999
  181 14.6 146
  182 4.9 49
  192 0.5 5
  203 6.9 69
  248 63.7 637
  249 12.2 122
  250 0.42 4
  272 4 40
  316 9.7 97
  317 4.2 42
  385 4.5 45
//