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MassBank Record: MSJ00566

(3S)-3-Methylheptyl benzyl ether; GC-FI-TOF; MS; positive; FI; 10 kV

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

ACCESSION: MSJ00566
RECORD_TITLE: (3S)-3-Methylheptyl benzyl ether; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.16
AUTHORS: Mayo 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: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 220.18271.
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$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 8.74 min.

PK$SPLASH: splash10-00di-0090000000-f973ed80c4a9d43faccf
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  29.039 0.58 6
  44.523 0.17 2
  91.056 0.74 7
  92.067 1.26 13
  123.159 0.21 2
  179.280 0.15 2
  188.148 0.22 2
  202.170 3.26 33
  203.175 0.61 6
  219.173 0.60 6
  219.824 0.18 2
  220.183 100 999
  220.913 0.36 4
  220.998 0.19 2
  221.186 17.73 177
  221.868 0.22 2
  221.985 0.29 3
  222.189 1.19 12
  222.442 0.18 2
  222.527 0.18 2
  222.973 0.18 2
  223.071 0.17 2
  223.198 0.21 2
  223.628 0.20 2
  224.071 0.16 2
//

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