ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003328
RECORD_TITLE: METHYL 12-CARBOXYMETHYL-9-OCTADECENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 12-CARBOXYMETHYL-9-OCTADECENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₈O₄
CH$EXACT_MASS: 354.27701
CH$SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OC)CC(O)=O
CH$IUPAC: InChI=1S/C21H38O4/c1-3-4-5-12-15-19(18-20(22)23)16-13-10-8-6-7-9-11-14-17-21(24)25-2/h10,13,19H,3-9,11-12,14-18H2,1-2H3,(H,22,23)/b13-10+
CH$LINK: INCHIKEY FUKYKFWKQKUOBE-JLHYYAGUSA-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$SPLASH: splash10-0f6x-9210000000-681dcaba464fd53e8045
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  43 99.99 999
  44 6.5 65
  45 3.2 32
  53 17.5 175
  54 60.5 605
  55 5.8 58
  56 8.8 88
  58 1.25 13
  66 3.6 36
  67 43.8 438
  68 22.4 224
  69 2.82 28
  70 4.4 44
  71 3.5 35
  74 35.2 352
  75 0.4 4
  77 3.1 31
  79 12.6 126
  80 10.5 105
  81 4.08 41
  82 27.8 278
  83 16.2 162
  84 8.8 88
  85 0.4 4
  87 13.2 132
  93 7.3 73
  94 8.8 88
  95 2.4 24
  96 27.4 274
  97 17.1 171
  98 11.4 114
  101 0.23 2
  107 4.4 44
  108 5.9 59
  109 13.8 138
  110 1.47 15
  111 6.1 61
  113 2.3 23
  115 3.1 31
  121 0.43 4
  122 5.6 56
  123 9.2 92
  124 13.2 132
  125 0.4 4
  135 4.2 42
  136 4.3 43
  137 5.3 53
  138 0.69 7
  149 3.4 34
  150 11.2 112
  151 4.1 41
  152 0.42 4
  164 5.7 57
  165 3.7 37
  166 6.8 68
  178 0.29 3
  208 2.8 28
  220 2.8 28
  262 9.6 96
  263 0.92 9
  264 3.1 31
  294 52.5 525
  295 11.2 112
  296 2.2 22
//