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MassBank Record: MSBNK-MSSJ-MSJ00567

(3R)-3-Methylheptyl benzyl ether; 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-MSJ00567
RECORD_TITLE: (3R)-3-Methylheptyl benzyl ether; 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: 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$NAME: (3R)-3-Methylheptyl benzyl ether
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H24O
CH$EXACT_MASS: 220.18272
CH$SMILES: C[C@H](CCCC)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H24O/c1-3-4-8-14(2)11-12-16-13-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3/t14-/m1/s1
CH$LINK: INCHIKEY RVYATVWBYKEGBZ-CQSZACIVSA-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 10.25 min

PK$SPLASH: splash10-0006-9100000000-dd8e15714544f46cc6ee
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  36 0.77 8
  38 0.28 3
  39 2.47 25
  40 0.43 4
  41 6.47 65
  42 1.25 12
  43 10.37 104
  44 0.3 3
  45 0.23 2
  50 0.19 2
  51 1.19 12
  52 0.39 4
  53 0.61 6
  54 0.21 2
  55 8.86 89
  56 2.69 27
  57 8.26 83
  58 0.44 4
  59 0.27 3
  62 0.11 1
  63 0.99 10
  64 0.31 3
  65 6.69 67
  66 0.45 4
  67 0.6 6
  68 0.67 7
  69 31.27 312
  70 4.36 44
  71 2.45 24
  72 0.14 1
  73 0.18 2
  75 0.1 1
  76 0.13 1
  77 2.72 27
  78 1.35 13
  79 2.84 28
  80 0.34 3
  81 1.65 16
  82 0.48 5
  83 3.74 37
  84 1.57 16
  85 2.08 21
  86 0.4 4
  87 0.12 1
  89 1.88 19
  90 1.26 13
  91 100 999
  92 55.23 552
  93 3.86 39
  94 0.16 2
  95 0.81 8
  97 0.19 2
  98 0.11 1
  99 0.15 1
  104 0.99 10
  105 1.59 16
  106 0.55 5
  107 3.26 33
  108 8.78 88
  109 0.77 8
  110 1.5 15
  111 8.58 86
  112 3.99 40
  113 0.46 5
  117 0.24 2
  118 0.33 3
  119 0.29 3
  121 0.24 2
  127 0.26 3
  128 0.41 4
  129 3.03 30
  130 0.25 2
  131 0.19 2
  132 0.2 2
  133 0.14 1
  145 0.25 2
  147 0.11 1
  173 0.16 2
  202 0.22 2
  219 0.12 1
  220 0.4 4
  221 0.13 1
//

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