ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006702
RECORD_TITLE: METHYL D(-)-3-HYDROXYHEXADECANOATE; 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$NAME: METHYL D(-)-3-HYDROXYHEXADECANOATE
CH$NAME: BETA-HYDROXYPALMITIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₄O₃
CH$EXACT_MASS: 286.25079
CH$SMILES: CCCCCCCCCCCCCC(O)CC(=O)OC
CH$IUPAC: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
CH$LINK: INCHIKEY YBTWUESFQWFDMR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20966210

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$SPLASH: splash10-0udi-9800000000-c525f950cb1761d34c28
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55 2.4 24
  56 14.9 149
  57 5.6 56
  58 1.57 16
  59 4.6 46
  61 9.3 93
  66 1.1 11
  67 0.69 7
  68 6.8 68
  69 12.7 127
  70 5.2 52
  71 1.66 17
  72 1.5 15
  74 21.2 212
  75 7.9 79
  79 0.12 1
  80 1.1 11
  81 7.1 71
  82 9.5 95
  83 1.14 11
  84 6 60
  85 4.7 47
  87 4.4 44
  94 0.1 1
  95 5.7 57
  96 9.3 93
  97 9.3 93
  98 0.47 5
  99 1.6 16
  100 1.2 12
  101 5.6 56
  102 0.21 2
  103 99.99 999
  104 5.1 51
  105 1.2 12
  109 0.32 3
  110 3.9 39
  111 4.7 47
  112 1.8 18
  113 0.23 2
  114 2 20
  115 1.5 15
  123 2.5 25
  124 0.24 2
  125 2.6 26
  127 1.5 15
  128 1.6 16
  129 0.11 1
  137 1.9 19
  138 2.3 23
  139 1.5 15
  141 0.21 2
  151 1.1 11
  152 2.9 29
  153 1.1 11
  166 0.13 1
  168 1 10
  171 1.6 16
  192 1.1 11
  194 0.4 4
  195 1.3 13
  236 4.2 42
  237 1.9 19
  255 0.05 1
  268 1.3 13
//