ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002670
RECORD_TITLE: METHYL 2-HYDROXYHEXADECANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 2-HYDROXYHEXADECANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₄O₃
CH$EXACT_MASS: 286.25079
CH$SMILES: CCCCCCCCCCCCCCC(O)C(=O)OC
CH$IUPAC: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h16,18H,3-15H2,1-2H3
CH$LINK: INCHIKEY LQZITXGTIYKQBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40337625

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-003s-9310000000-7f85bc3728d4e9312d7a
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  31 4.8 48
  32 80.8 808
  40 3.9 39
  43 11.1 111
  44 2.1 21
  45 1.8 18
  54 1.5 15
  55 1.08 11
  56 3.6 36
  57 68.7 687
  58 4 40
  61 0.28 3
  66 3.2 32
  67 9 90
  68 11 110
  69 5.33 53
  70 7.5 75
  71 54.4 544
  72 4.1 41
  74 0.37 4
  76 4.4 44
  80 2.3 23
  81 13.6 136
  82 2.78 28
  83 89.6 896
  84 12.5 125
  85 34.9 349
  86 0.28 3
  87 7.3 73
  88 1.2 12
  89 2 20
  90 7.09 71
  91 3 30
  92 1.2 12
  93 1 10
  94 0.3 3
  95 19.4 194
  96 19.2 192
  97 99.99 999
  98 1.77 18
  99 10.2 102
  100 2.8 28
  101 2 20
  103 2.38 24
  104 2.1 21
  110 7.3 73
  111 57.6 576
  112 8.6 86
  113 1.5 15
  114 5.2 52
  115 1.5 15
  121 1.8 18
  122 0.15 2
  123 6.9 69
  124 5.5 55
  125 30.5 305
  126 0.54 5
  127 21.6 216
  128 3 30
  129 1.6 16
  132 0.24 2
  135 1.8 18
  136 1 10
  137 4.7 47
  138 0.66 7
  139 12 120
  140 3.3 33
  141 6.1 61
  142 0.11 1
  143 1.5 15
  145 16.5 165
  146 0.11 1
  151 2.6 26
  152 2.7 27
  153 5 50
  154 0.11 1
  155 1.3 13
  156 4.3 43
  159 3.9 39
  165 0.11 1
  169 1.6 16
  170 2.1 21
  171 1.4 14
  180 0.23 2
  182 3.3 33
  183 1.2 12
  197 1.2 12
  199 0.2 2
  207 1.1 11
  208 3.8 38
  223 3.4 34
  225 39.7 397
  226 6.3 63
  227 7.23 72
  228 12.8 128
  229 1 10
  241 6.1 61
  254 0.17 2
  286 21.3 213
  287 3.4 34
//