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MassBank Record: MSBNK-MSSJ-MSJ00555

(3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-EI-BE; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00555
RECORD_TITLE: (3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.16
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: 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$NAME: (3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol
CH$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?/m1/s1
CH$LINK: INCHIKEY NJRDIELQHYUDCO-IURRXHLWSA-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 12.12 min

PK$SPLASH: splash10-0006-9200000000-4abc09075d353a2ac501
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  36 7.39 74
  37 0.44 4
  38 3.21 32
  39 2.18 22
  40 0.34 3
  41 4.85 48
  42 0.74 7
  43 10.54 105
  44 0.73 7
  45 0.41 4
  50 0.39 4
  51 1.11 11
  52 0.34 3
  53 0.67 7
  54 0.23 2
  55 4.51 45
  56 1.21 12
  57 2.47 25
  58 3.66 37
  59 5.3 53
  60 0.24 2
  62 0.2 2
  63 0.87 9
  64 0.29 3
  65 4.9 49
  66 0.34 3
  67 1.33 13
  68 0.84 8
  69 8.33 83
  70 2.29 23
  71 2.67 27
  72 0.67 7
  73 0.26 3
  74 0.15 1
  75 0.32 3
  76 0.14 1
  77 2.86 29
  78 0.95 9
  79 2.98 30
  80 0.41 4
  81 4.27 43
  82 0.87 9
  83 3.48 35
  84 0.58 6
  85 1.89 19
  86 0.66 7
  87 0.42 4
  89 1.53 15
  90 1.19 12
  91 100 999
  92 20.4 204
  93 3.41 34
  94 0.34 3
  95 6.24 62
  96 2.12 21
  97 0.7 7
  98 0.16 2
  99 2.18 22
  100 0.22 2
  101 0.12 1
  104 1.01 10
  105 2.07 21
  106 0.93 9
  107 18.8 188
  108 4.55 45
  109 1.01 10
  110 0.19 2
  111 2.74 27
  112 0.47 5
  113 4.26 43
  114 2.46 25
  115 0.24 2
  117 0.48 5
  118 0.25 2
  119 0.17 2
  121 0.16 2
  123 0.62 6
  124 0.12 1
  125 0.3 3
  126 0.33 3
  127 0.12 1
  128 0.14 1
  129 1.4 14
  130 0.16 2
  131 0.84 8
  132 0.19 2
  133 0.37 4
  134 0.11 1
  135 0.35 3
  137 0.68 7
  138 1.16 12
  139 0.18 2
  140 0.15 1
  141 0.14 1
  143 0.52 5
  144 0.13 1
  145 0.37 4
  146 0.14 1
  147 0.12 1
  153 0.58 6
  154 0.32 3
  155 0.6 6
  156 1.46 15
  157 0.42 4
  159 0.37 4
  161 0.2 2
  163 0.13 1
  171 0.64 6
  173 0.15 1
  175 0.18 2
  176 0.1 1
  177 0.17 2
  187 0.36 4
  207 0.2 2
  220 1.64 16
  221 0.78 8
  222 0.32 3
  262 0.55 5
  263 0.12 1
//

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