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MassBank Record: MSBNK-MSSJ-MSJ00561

(4S)-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-MSJ00561
RECORD_TITLE: (4S)-4-Methyl-6-benzyloxyhexanol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.19
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$NAME: (4S)-4-Methyl-6-benzyloxyhexanol
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 9119293
CH$LINK: INCHIKEY NBLOVSHGEBKSQH-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:10944067

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$SPLASH: splash10-052f-9300000000-c2af87909764c05a3829
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  36 6.38 64
  37 0.34 3
  38 2.86 29
  39 2.75 27
  40 0.39 4
  41 8.02 80
  42 1.26 13
  43 2.75 27
  44 0.44 4
  45 0.58 6
  50 0.55 5
  51 1.87 19
  52 0.59 6
  53 0.95 9
  54 0.34 3
  55 11.11 111
  56 2.34 23
  57 2.21 22
  58 0.67 7
  59 0.13 1
  61 0.1 1
  62 0.32 3
  63 1.15 11
  64 0.44 4
  65 7.3 73
  66 0.48 5
  67 2.15 21
  68 1.52 15
  69 9.11 91
  70 3.07 31
  71 1.47 15
  72 0.1 1
  73 0.1 1
  74 0.16 2
  75 0.18 2
  76 0.18 2
  77 3.9 39
  78 1.55 15
  79 4.28 43
  80 0.55 5
  81 2.8 28
  82 0.48 5
  83 4.19 42
  84 0.48 5
  85 1.64 16
  86 0.44 4
  87 0.26 3
  89 2.33 23
  90 1.84 18
  91 100 999
  92 24.55 245
  93 2.82 28
  94 0.26 3
  95 8.86 89
  96 1.89 19
  97 1.68 17
  98 0.88 9
  99 0.41 4
  100 0.1 1
  101 0.25 2
  103 0.13 1
  104 2.41 24
  105 3.34 33
  106 2.02 20
  107 46.63 466
  108 10.23 102
  109 0.75 7
  111 1.33 13
  112 0.38 4
  113 3.04 30
  114 1.94 19
  115 0.46 5
  117 0.52 5
  118 0.47 5
  119 0.25 2
  120 0.2 2
  121 0.21 2
  125 0.18 2
  126 1.22 12
  127 0.18 2
  128 0.47 5
  129 0.92 9
  130 0.16 2
  131 1.34 13
  132 0.26 3
  133 0.6 6
  134 0.15 1
  143 0.33 3
  145 0.26 3
  146 0.16 2
  147 0.19 2
  157 0.13 1
  159 0.21 2
  160 0.12 1
  161 0.29 3
  175 0.16 2
  176 0.1 1
  189 0.12 1
  190 0.17 2
  220 1.23 12
  221 0.25 2
  222 5.6 56
  223 1 10
  224 0.1 1
//

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