ACCESSION: MSBNK-MSSJ-MSJ00600
RECORD_TITLE: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylhex-5-enol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.25
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$NAME: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylhex-5-enol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₂₄O₃
CH$EXACT_MASS: 264.17255
CH$SMILES: COC1=CC=C(COC(CC=C)C(C)(C)CO)C=C1
CH$IUPAC: InChI=1S/C16H24O3/c1-5-6-15(16(2,3)12-17)19-11-13-7-9-14(18-4)10-8-13/h5,7-10,15,17H,1,6,11-12H2,2-4H3
CH$LINK: INCHIKEY UOKMKXICNTYTEN-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 10.27 min.

PK$SPLASH: splash10-00di-3900000000-55d373e8a6863882d128
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  27.024 0.81 8
  28.006 6.50 65
  28.031 0.16 2
  29.003 0.33 3
  29.039 0.93 9
  31.019 1.54 15
  31.990 2.31 23
  39.024 1.83 18
  40.031 0.23 2
  41.040 4.04 40
  42.046 0.43 4
  43.019 0.67 7
  43.055 1.27 13
  45.035 0.69 7
  50.016 0.22 2
  51.024 1.01 10
  52.032 0.91 9
  53.040 0.87 9
  55.055 2.09 21
  56.062 0.36 4
  57.035 0.55 6
  63.024 0.40 4
  64.031 0.36 4
  65.040 1.10 11
  66.047 0.27 3
  67.055 0.57 6
  69.071 0.32 3
  71.049 0.30 3
  73.066 0.73 7
  77.040 4.58 46
  78.047 5.14 51
  79.053 0.78 8
  81.071 0.50 5
  89.039 1.31 13
  90.047 1.25 12
  91.055 2.45 24
  92.026 0.30 3
  92.060 0.26 3
  94.043 0.45 4
  105.035 0.29 3
  106.042 0.80 8
  107.050 1.04 10
  108.056 0.29 3
  109.066 0.77 8
  121.065 100.00 999
  121.460 0.23 2
  121.612 0.29 3
  122.069 10.53 105
  122.310 0.15 1
  122.366 0.16 2
  122.463 0.16 2
  123.072 0.71 7
  135.045 0.79 8
  136.051 0.45 5
  137.060 3.73 37
  138.067 1.36 14
  147.081 0.72 7
  150.068 0.39 4
  164.083 0.43 4
  191.107 5.12 51
  192.110 0.81 8
  194.129 0.28 3
  264.169 0.34 3
//