ACCESSION: MSBNK-MSSJ-MSJ00608
RECORD_TITLE: 6-((4-Methoxybenzyl)oxy)-7,7-dimethylcyclohept-3-en-1-ol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.19
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$NAME: 6-((4-Methoxybenzyl)oxy)-7,7-dimethylcyclohept-3-en-1-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₄O₃
CH$EXACT_MASS: 276.17255
CH$SMILES: COC1=CC=C(COC2CC=CCC(O)C2(C)C)C=C1
CH$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/h4-5,8-11,15-16,18H,6-7,12H2,1-3H3
CH$LINK: INCHIKEY SENZKVYTWNGEDX-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$SPLASH: splash10-00di-3900000000-cbbfe07df28a21dbab17
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  27.024 1.12 11
  28.006 2.03 20
  28.031 0.20 2
  29.003 0.42 4
  29.040 1.44 14
  31.019 0.39 4
  31.990 0.77 8
  39.024 1.61 16
  40.031 0.26 3
  41.040 3.19 32
  42.046 0.27 3
  43.019 1.39 14
  43.055 2.16 22
  45.035 0.36 4
  51.024 0.90 9
  52.032 0.76 8
  53.040 1.14 11
  54.047 0.52 5
  55.019 0.44 4
  55.055 3.02 30
  56.061 0.31 3
  57.035 1.05 11
  63.024 0.36 4
  64.031 0.28 3
  65.040 1.22 12
  66.047 0.37 4
  67.055 1.14 11
  69.035 0.18 2
  69.071 0.38 4
  71.050 0.47 5
  72.058 0.46 5
  73.066 0.27 3
  77.040 4.38 44
  78.047 4.54 45
  79.054 1.23 12
  80.062 0.17 2
  81.071 0.30 3
  82.079 0.23 2
  83.050 0.71 7
  89.040 1.03 10
  90.047 1.01 10
  91.055 2.51 25
  92.027 0.27 3
  92.060 0.30 3
  93.071 0.44 4
  94.043 0.39 4
  95.050 0.25 2
  95.086 0.27 3
  105.034 0.25 3
  106.043 0.63 6
  107.050 0.89 9
  108.056 0.18 2
  109.066 0.69 7
  121.065 100.00 999
  121.460 0.21 2
  121.611 0.28 3
  122.069 9.99 100
  122.391 0.15 1
  122.789 0.09 1
  122.852 0.09 1
  123.072 0.64 6
  135.045 1.18 12
  136.052 0.58 6
  137.060 4.12 41
  138.067 1.60 16
  150.068 0.26 3
  176.120 0.21 2
  243.139 0.76 8
  244.142 0.15 2
  258.161 1.81 18
  259.165 0.35 4
  276.171 1.30 13
  277.174 0.24 2
//