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MassBank Record: MSJ00568

(3R)-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: MSJ00568
RECORD_TITLE: (3R)-3-Methylheptyl benzyl ether; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.26
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: 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$NAME: (3R)-3-Methylheptyl benzyl ether
CH$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$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$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$SPLASH: splash10-00di-0090000000-71c2626da250fab46067
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  29.038 0.29 3
  45.361 0.16 2
  75.731 0.12 1
  91.058 0.44 4
  92.067 1.65 16
  109.416 0.16 2
  112.129 0.35 3
  119.411 0.13 1
  123.253 0.16 2
  129.889 0.13 1
  179.011 0.16 2
  185.697 0.12 1
  189.168 0.18 2
  202.177 3.81 38
  203.177 0.57 6
  219.183 0.48 5
  219.973 0.16 2
  220.188 100.00 999
  220.775 0.35 3
  220.852 0.42 4
  221.104 0.27 3
  221.192 16.72 167
  221.541 0.27 3
  221.840 0.21 2
  221.946 0.28 3
  222.028 0.27 3
  222.074 0.17 2
  222.195 1.59 16
  222.411 0.21 2
  222.505 0.21 2
  222.997 0.16 2
  223.154 0.21 2
  223.566 0.15 2
  223.678 0.17 2
  279.502 0.14 1
//

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