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MassBank Record: MSJ00560

(4R)-4-Methyl-6-benzyloxyhexanal; GC-FI-TOF; MS; positive; FI; 10 kV

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

ACCESSION: MSJ00560
RECORD_TITLE: (4R)-4-Methyl-6-benzyloxyhexanal; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.16
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: 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, 220.14633.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4R)-4-Methyl-6-benzyloxyhexanal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H20O2
CH$EXACT_MASS: 220.14633
CH$SMILES: C[C@H](CCC=O)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H20O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3/t13-/m1/s1
CH$LINK: INCHIKEY RKZYNDQFWFVEQV-CYBMUJFWSA-N
CH$LINK: PUBCHEM CID:11218290

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 9.2 min.

PK$SPLASH: splash10-00di-0090000000-4dcbfa55f0773ea5e00e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.054 0.94 9
  107.052 1.90 19
  108.058 0.42 4
  113.097 0.46 5
  114.105 1.78 18
  129.092 1.15 11
  163.071 0.32 3
  219.136 0.42 4
  220.146 100 999
  220.824 0.37 4
  221.150 16.14 161
  221.928 0.24 2
  222.152 1.67 17
  222.513 0.23 2
//

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