ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006706
RECORD_TITLE: METHYL 3-OXOHEXADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 3-OXOHEXADECANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₂O₃
CH$EXACT_MASS: 284.23514
CH$SMILES: CCCCCCCCCCCCCC(=O)CC(=O)OC
CH$IUPAC: InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h3-15H2,1-2H3
CH$LINK: INCHIKEY OEEDRMFBAHHVQI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50162662

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$SPLASH: splash10-0a4i-9100000000-4ad0ae1c6fec6afed54a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  41 14.9 149
  42 4.3 43
  43 49.9 499
  44 0.29 3
  53 1.6 16
  54 2.3 23
  55 14 140
  56 0.54 5
  57 17.1 171
  58 99.99 999
  59 54.5 545
  60 0.25 3
  67 3.9 39
  68 3.6 36
  69 8.2 82
  70 0.49 5
  71 38.8 388
  72 3.7 37
  81 4.5 45
  82 0.94 9
  83 6.8 68
  84 3.6 36
  85 14.1 141
  86 0.2 2
  95 5.1 51
  96 11.5 115
  97 6.7 67
  98 0.28 3
  99 2.4 24
  100 3.1 31
  109 3.1 31
  110 0.45 5
  111 4.2 42
  112 2.3 23
  113 3.1 31
  114 0.28 3
  123 1.8 18
  124 3 30
  125 3 30
  126 0.18 2
  127 4.6 46
  128 1.7 17
  137 1.5 15
  138 0.27 3
  139 1.7 17
  140 1.8 18
  141 1.5 15
  152 0.15 2
  166 4.9 49
  168 6.8 68
  169 2.1 21
  183 0.24 2
  208 2.4 24
  211 3.6 36
  226 9.6 96
//