ACCESSION: MSBNK-MSSJ-MSJ00606
RECORD_TITLE: 6-((4-Methoxybenzyl)oxy)-5,5-dimethylnona-1,8-dien-4-ol; 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: The sample analyzed is a mixture of diastereomers.
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$NAME: 6-((4-Methoxybenzyl)oxy)-5,5-dimethylnona-1,8-dien-4-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₂₈O₃
CH$EXACT_MASS: 304.20385
CH$SMILES: COC1=CC=C(COC(CC=C)C(C)(C)C(O)CC=C)C=C1
CH$IUPAC: InChI=1S/C19H28O3/c1-6-8-17(20)19(3,4)18(9-7-2)22-14-15-10-12-16(21-5)13-11-15/h6-7,10-13,17-18,20H,1-2,8-9,14H2,3-5H3
CH$LINK: INCHIKEY AMZMZUDZNFAKBJ-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 10.9 min.

PK$SPLASH: splash10-00di-2900000000-65eaa7d39be99acec673
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  27.024 1.04 10
  28.006 2.88 29
  29.003 0.39 4
  29.040 0.50 5
  31.990 1.09 11
  39.024 1.61 16
  41.040 4.98 50
  42.047 0.86 9
  43.019 1.57 16
  43.055 3.93 39
  51.024 0.64 6
  52.032 0.61 6
  53.040 0.78 8
  55.055 1.55 15
  57.035 0.76 8
  65.040 0.85 9
  67.055 0.55 5
  69.035 0.37 4
  69.070 0.34 3
  70.042 0.32 3
  71.050 1.76 18
  72.058 0.45 5
  77.040 3.65 36
  78.047 3.59 36
  79.054 0.77 8
  81.071 1.12 11
  89.039 0.89 9
  90.047 1.04 10
  91.055 2.09 21
  92.060 0.22 2
  94.043 0.42 4
  96.094 0.36 4
  106.042 0.64 6
  107.050 1.12 11
  109.066 0.97 10
  109.102 1.81 18
  121.065 100.00 999
  121.609 0.30 3
  122.070 10.72 107
  122.391 0.15 1
  123.073 0.68 7
  134.074 0.22 2
  135.045 0.59 6
  136.052 0.27 3
  137.060 7.01 70
  138.067 4.81 48
  139.071 0.39 4
  147.081 0.48 5
  150.068 0.29 3
  150.141 0.29 3
  191.107 2.42 24
  192.112 0.34 3
  231.137 0.21 2
  234.161 0.28 3
//