ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004518
RECORD_TITLE: (3-PYRIDYL)METHYL 12-EICOSENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SEYAMA Y, DEPT. OF PHYSIOL. CHEMISTRY AND NUTRITION, FAC. OF MEDICINE, UNIV. OF TOKYO
LICENSE: CC BY-NC-SA

CH$NAME: (3-PYRIDYL)METHYL 12-EICOSENOATE
CH$NAME: BETA-PICOLINYL 12-EICOSENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₃NO₂
CH$EXACT_MASS: 401.32938
CH$SMILES: CCCCCCCC([H])=C([H])CCCCCCCCCCC(=O)OCc(c1)cncc1
CH$IUPAC: InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-24-25-20-19-22-27-23-25/h8-9,19-20,22-23H,2-7,10-18,21,24H2,1H3/b9-8-
CH$LINK: INCHIKEY RNIJINVRVTTYCR-HJWRWDBZSA-N

AC$INSTRUMENT: SHIMADZU QP-1000
AC$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$SPLASH: splash10-052f-9522000000-a6043788890173b2a8b4
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  54 12.73 127
  55 77.96 780
  56 12.75 128
  57 13.07 131
  64 1.49 15
  65 16.83 168
  66 1.83 18
  67 16.49 165
  68 5.54 55
  69 31.18 312
  70 4.36 44
  71 3.15 32
  79 3.2 32
  81 7.31 73
  82 2.44 24
  83 11.38 114
  84 1.28 13
  85 1.12 11
  91 2.17 22
  92 99.99 999
  93 46.66 467
  94 5.63 56
  95 4.84 48
  97 5 50
  107 1.14 11
  108 55.6 556
  109 18.26 183
  110 8.07 81
  111 1.82 18
  120 1.23 12
  133 2.37 24
  134 1.11 11
  146 1.1 11
  147 1.4 14
  148 1.83 18
  151 31.23 312
  152 3.97 40
  162 1.09 11
  164 58.99 590
  165 8.55 86
  166 1.19 12
  176 1.11 11
  178 8.65 87
  179 2.38 24
  190 1.48 15
  192 3.35 34
  193 2.42 24
  202 1.4 14
  204 2.4 24
  206 11.89 119
  216 1.24 12
  217 1.61 16
  218 2.19 22
  220 12.6 126
  221 2.88 29
  231 1.04 10
  232 2.19 22
  233 1.09 11
  234 11.94 119
  235 2.65 27
  246 1.6 16
  248 8.19 82
  249 1.96 20
  260 1.76 18
  261 1.24 12
  262 8.55 86
  263 2.41 24
  274 2.15 22
  275 1.51 15
  276 9.22 92
  277 1.76 18
  288 2.36 24
  289 1.46 15
  290 3.02 30
  302 3.5 35
  303 2.03 20
  304 1.23 12
  312 1.19 12
  316 7.55 76
  317 2.73 27
  326 1.41 14
  330 22.43 224
  331 5.95 60
  332 1.16 12
  344 17.4 174
  345 4.93 49
  346 1.03 10
  358 5.66 57
  359 2.31 23
  372 3.29 33
  373 1.82 18
  386 1.66 17
  400 6.2 62
  401 17.2 172
  402 5.71 57
  403 1.12 11
//