ACCESSION: MSBNK-MSSJ-MSJ00611
RECORD_TITLE: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylcycloheptan-1-one; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.26
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, 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 276.173.
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-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 11.01 min.

PK$SPLASH: splash10-00di-3900000000-e53ee650b7e7f7097aa6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  27.024 1.14 11
  28.006 0.43 4
  28.031 0.52 5
  29.039 1.09 11
  39.024 1.52 15
  40.031 0.30 3
  41.040 5.28 53
  42.047 0.82 8
  43.019 0.81 8
  43.055 2.34 23
  51.024 0.89 9
  52.032 0.81 8
  53.040 0.89 9
  55.019 1.14 11
  55.055 2.17 22
  63.024 0.40 4
  64.032 0.33 3
  65.040 1.06 11
  66.047 0.32 3
  67.056 1.17 12
  69.071 1.71 17
  70.043 0.47 5
  71.050 0.28 3
  77.040 4.77 48
  78.048 4.49 45
  79.054 0.72 7
  83.050 0.41 4
  89.040 1.18 12
  90.047 1.01 10
  91.056 2.42 24
  92.027 0.45 4
  92.060 0.25 3
  93.071 0.26 3
  94.043 0.62 6
  95.087 1.03 10
  97.066 0.38 4
  98.074 1.03 10
  105.035 0.25 3
  106.043 0.68 7
  107.051 0.83 8
  109.067 0.68 7
  109.102 0.27 3
  111.082 0.27 3
  121.066 100.00 999
  121.610 0.27 3
  122.070 8.68 87
  122.397 0.14 1
  123.072 0.51 5
  125.097 2.13 21
  135.047 0.71 7
  136.053 0.26 3
  137.061 11.56 115
  138.066 1.39 14
  140.121 3.87 39
  141.124 0.39 4
  178.100 0.27 3
  276.173 0.22 2
//