ACCESSION: MSBNK-MSSJ-MSJ00612
RECORD_TITLE: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylcycloheptan-1-one; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.28
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori, Tetrahedron 75 (2019) 3387-3398, DOI:10.1016/j.tet.2019.04.055.
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, 276.1725.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylcycloheptan-1-one
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₄O₃
CH$EXACT_MASS: 276.17255
CH$SMILES: COC1=CC=C(COC2CCCCC(=O)C2(C)C)C=C1
CH$IUPAC: InChI=1S/C17H24O3/c1-17(2)15(18)6-4-5-7-16(17)20-12-13-8-10-14(19-3)11-9-13/h8-11,16H,4-7,12H2,1-3H3
CH$LINK: INCHIKEY BIKYCJZSFIHCBE-UHFFFAOYSA-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 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.02 min.

PK$SPLASH: splash10-004i-0190000000-2ff75f8d373c6256d3ac
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  46.542 2.11 21
  137.055 4.07 41
  140.111 4.24 42
  178.085 5.90 59
  276.173 100 999
  276.351 2.25 22
  277.177 16.90 169
  278.168 2.94 29
//