ACCESSION: MSBNK-MSSJ-MSJ00610
RECORD_TITLE: 6-((4-Methoxybenzyl)oxy)-7,7-dimethylcyclohept-3-en-1-one; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.25
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 (refTOF) mass spectrometer. Temperatures of the ion source and GC-transfer line were 200 C and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 121.06534.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 6-((4-Methoxybenzyl)oxy)-7,7-dimethylcyclohept-3-en-1-one
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₂O₃
CH$EXACT_MASS: 274.15690
CH$SMILES: COC1=CC=C(COC2CC=CCC(=O)C2(C)C)C=C1
CH$IUPAC: InChI=1S/C17H22O3/c1-17(2)15(18)6-4-5-7-16(17)20-12-13-8-10-14(19-3)11-9-13/h4-5,8-11,16H,6-7,12H2,1-3H3
CH$LINK: INCHIKEY BAPCKCJPOOYGRT-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 10.89 min.

PK$SPLASH: splash10-00di-3900000000-7278bbed5ee96ceb65a0
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  27.024 1.49 15
  28.006 4.36 44
  28.031 0.31 3
  29.003 0.27 3
  29.040 0.65 6
  31.990 1.64 16
  39.024 2.09 21
  40.031 0.31 3
  41.040 3.53 35
  42.047 0.78 8
  43.019 0.39 4
  43.055 2.22 22
  51.024 1.02 10
  52.032 0.94 9
  53.040 1.43 14
  54.047 1.22 12
  55.019 0.32 3
  55.055 0.95 9
  63.024 0.43 4
  64.032 0.34 3
  65.040 1.32 13
  66.047 0.50 5
  67.055 1.21 12
  69.071 1.02 10
  70.042 0.55 5
  71.049 0.26 3
  77.040 4.67 47
  78.048 4.71 47
  79.054 0.99 10
  81.034 0.27 3
  81.071 0.38 4
  83.050 0.48 5
  89.040 1.14 11
  90.047 1.06 11
  91.055 2.67 27
  92.027 0.31 3
  92.060 0.24 2
  93.071 0.50 5
  94.043 0.39 4
  95.050 0.34 3
  105.035 0.23 2
  106.043 0.65 7
  107.050 0.59 6
  109.065 0.38 4
  109.102 0.23 2
  121.065 100.00 999
  121.459 0.22 2
  121.612 0.29 3
  122.069 8.56 86
  122.413 0.16 2
  123.075 0.57 6
  135.045 0.77 8
  136.052 0.96 10
  137.060 4.83 48
  138.064 0.48 5
  138.104 0.70 7
  186.105 0.32 3
  188.085 0.33 3
  189.092 0.34 3
  274.156 2.68 27
  275.159 0.45 5
//