ACCESSION: MSBNK-MSSJ-MSJ00553
RECORD_TITLE: (3RS,6S)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.03.20
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Kazuaki Akasaka, Tetrahedron 71 (2015) 4102-4115, DOI:10.1016/j.tet.2015.04.107.
COMMENT: Ion source and GC-transfer line temperatures were 250 C and 200 C. Resolving power (FWHM, nominal) was 2,000 (nominal).
COMMENT: EI voltage was 70 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (3RS,6S)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₈O₃
CH$EXACT_MASS: 280.20385
CH$SMILES: CC(C)(O)C(O)CC[C@H](C)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H28O3/c1-14(9-10-16(18)17(2,3)19)11-12-20-13-15-7-5-4-6-8-15/h4-8,14,16,18-19H,9-13H2,1-3H3/t14-,16?/m0/s1
CH$LINK: INCHIKEY NJRDIELQHYUDCO-LBAUFKAWSA-N

AC$INSTRUMENT: JMS-700V (JEOL, Akishima, Japan) coupled to Agilent 6890N (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 US877814H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.25 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 5 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 12.09 min

PK$SPLASH: splash10-0006-9100000000-f2c599dd2168a1e596fa
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  36 11.83 118
  37 0.54 5
  38 4.53 45
  39 2.56 26
  40 0.40 4
  41 6.14 61
  42 0.79 8
  43 13.83 138
  44 0.83 8
  45 0.39 4
  50 0.46 5
  51 1.44 14
  52 0.49 5
  53 0.83 8
  54 0.23 2
  55 5.45 54
  56 1.29 13
  57 2.92 29
  58 4.72 47
  59 6.15 61
  60 0.22 2
  62 0.22 2
  63 0.88 9
  64 0.36 4
  65 6.28 63
  66 0.41 4
  67 1.57 16
  68 0.78 8
  69 7.31 73
  70 2.32 23
  71 2.73 27
  72 0.62 6
  73 0.27 3
  74 0.18 2
  75 0.32 3
  76 0.17 2
  77 2.86 29
  78 1.10 11
  79 3.25 32
  80 0.36 4
  81 4.71 47
  82 0.79 8
  83 3.60 36
  84 0.62 6
  85 2.34 23
  86 0.62 6
  87 0.41 4
  89 1.73 17
  90 1.23 12
  91 100 999
  92 24.04 240
  93 4.18 42
  94 0.42 4
  95 6.73 67
  96 2.03 20
  97 0.60 6
  98 0.20 2
  99 1.89 19
  100 0.21 2
  104 1.11 11
  105 2.19 22
  106 1.08 11
  107 19.34 193
  108 4.50 45
  109 0.87 9
  110 0.16 2
  111 2.54 25
  112 0.42 4
  113 4.07 41
  114 2.97 30
  115 0.33 3
  117 0.55 5
  118 0.29 3
  119 0.18 2
  120 0.11 1
  121 0.18 2
  123 0.44 4
  125 0.30 3
  126 0.40 4
  127 0.12 1
  128 0.13 1
  129 1.62 16
  130 0.24 2
  131 0.91 9
  132 0.20 2
  133 0.38 4
  134 0.13 1
  135 0.34 3
  136 0.13 1
  137 0.51 5
  138 0.93 9
  139 0.20 2
  141 0.12 1
  143 0.51 5
  144 0.12 1
  145 0.32 3
  146 0.15 1
  147 0.13 1
  153 0.48 5
  154 0.33 3
  155 0.45 4
  156 1.43 14
  157 0.39 4
  158 0.14 1
  159 0.30 3
  160 0.10 1
  161 0.22 2
  163 0.13 1
  171 0.47 5
  173 0.12 1
  174 0.10 1
  175 0.14 1
  177 0.13 1
  187 0.37 4
  207 0.15 1
  220 1.66 17
  221 0.75 7
  222 0.31 3
  262 0.47 5
  263 0.12 1
//