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MassBank Record: MSBNK-MSSJ-MSJ00565

(3S)-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-MSJ00565
RECORD_TITLE: (3S)-3-Methylheptyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.03.25
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$NAME: (3S)-3-Methylheptyl benzyl ether
CH$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-/m0/s1
CH$LINK: INCHIKEY RVYATVWBYKEGBZ-AWEZNQCLSA-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$SPLASH: splash10-0006-9100000000-49240421627fff2a8c71
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  36 2.4 6
  38 1.2 3
  39 8.7 22
  40 1.4 3
  41 26.8 67
  42 5.0 12
  43 35.5 88
  44 1.2 3
  45 0.9 2
  50 1.1 3
  51 5.1 13
  52 2.1 5
  53 2.2 5
  54 0.9 2
  55 35.3 88
  56 10.3 26
  57 31.9 79
  58 1.5 4
  59 0.8 2
  62 0.6 2
  63 4.1 10
  64 1.6 4
  65 24.1 60
  66 1.9 5
  67 1.9 5
  68 1.8 5
  69 116.3 289
  70 16.9 42
  71 10.4 26
  72 1.0 2
  73 0.8 2
  75 0.5 1
  76 0.6 2
  77 10.0 25
  78 4.9 12
  79 12.4 31
  80 1.3 3
  81 6.2 16
  82 2.4 6
  83 12.9 32
  84 6.1 15
  85 7.9 20
  86 1.8 5
  87 0.5 1
  89 7.3 18
  90 5.1 13
  91 401.6 999
  92 223.7 556
  93 16.5 41
  94 0.8 2
  95 2.7 7
  97 0.8 2
  98 0.5 1
  99 0.7 2
  104 4.8 12
  105 7.0 17
  106 2.6 6
  107 13.0 32
  108 41.2 102
  109 3.0 7
  110 5.0 12
  111 34.1 85
  112 17.1 43
  113 1.8 4
  117 1.2 3
  118 1.6 4
  119 0.9 2
  120 0.4 1
  121 1.0 2
  126 0.6 1
  127 1.1 3
  128 2.0 5
  129 12.4 31
  130 1.4 4
  131 0.8 2
  132 0.5 1
  133 0.5 1
  145 1.5 4
  147 0.5 1
  161 0.4 1
  173 0.5 1
  202 1.0 2
  219 0.5 1
  220 2.6 6
  221 0.6 2
//

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