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MassBank Record: MSBNK-MSSJ-MSJ00563

(4R)-4-Methyl-6-benzyloxyhexanol; 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-MSJ00563
RECORD_TITLE: (4R)-4-Methyl-6-benzyloxyhexanol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.18
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K. Tetrahedron. 2015 Jun 17;71(24):4102-15, DOI:10.10.1016/j.tet2015.04.107.
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$NAME: (4R)-4-Methyl-6-benzyloxyhexanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H22O2
CH$EXACT_MASS: 222.16198
CH$SMILES: C[C@H](CCCO)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H22O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-/m1/s1
CH$LINK: CAS 146512-85-8
CH$LINK: CHEMSPIDER 57497335
CH$LINK: INCHIKEY NBLOVSHGEBKSQH-CYBMUJFWSA-N
CH$LINK: PUBCHEM CID:14050795

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 10.98 min

PK$SPLASH: splash10-0006-9300000000-cc42fe68565c76c001ef
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  36 4.42 44
  37 0.27 3
  38 1.67 17
  39 2.64 26
  40 0.36 4
  41 6.91 69
  42 1.17 12
  43 2.92 29
  44 0.32 3
  45 0.54 5
  50 0.43 4
  51 1.42 14
  52 0.49 5
  53 0.89 9
  54 0.36 4
  55 9.94 99
  56 2.49 25
  57 1.97 20
  58 0.35 3
  59 0.13 1
  62 0.22 2
  63 1.23 12
  64 0.38 4
  65 6.40 64
  66 0.49 5
  67 1.82 18
  68 1.03 10
  69 11.08 111
  70 3.10 31
  71 1.15 11
  74 0.11 1
  75 0.13 1
  76 0.17 2
  77 3.66 37
  78 1.38 14
  79 3.90 39
  80 0.38 4
  81 1.96 20
  82 0.50 5
  83 4.32 43
  84 0.36 4
  85 1.01 10
  86 0.25 2
  87 0.15 1
  89 1.90 19
  90 1.41 14
  91 100.00 999
  92 20.78 208
  93 2.11 21
  94 0.21 2
  95 8.52 85
  96 1.53 15
  97 1.71 17
  98 0.86 9
  99 0.25 2
  101 0.33 3
  104 2.22 22
  105 2.56 26
  106 1.24 12
  107 46.75 467
  108 10.83 108
  109 0.78 8
  111 0.83 8
  112 0.20 2
  113 2.56 26
  114 1.21 12
  115 0.46 5
  117 0.47 5
  118 0.34 3
  119 0.20 2
  120 0.18 2
  121 0.19 2
  126 0.42 4
  128 0.15 1
  129 0.53 5
  130 0.16 2
  131 1.13 11
  132 0.17 2
  133 0.46 5
  134 0.12 1
  143 0.24 2
  145 0.22 2
  147 0.12 1
  157 0.10 1
  159 0.17 2
  161 0.12 1
  175 0.10 1
  203 0.10 1
  220 0.57 6
  221 0.19 2
  222 5.23 52
  223 0.87 9
  224 0.12 1
//

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