ACCESSION: MSBNK-MSSJ-MSJ00605
RECORD_TITLE: 6-((4-Methoxybenzyl)oxy)-5,5-dimethylnona-1,8-dien-4-ol; GC-FI-TOF; MS; positive; FI; 10 kV
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: The sample analyzed was a mixture of diastereomers.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 304.20384.
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-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 10.87 min.

PK$SPLASH: splash10-0udi-0039000000-9060ed830d5dac73949e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  25.820 1.37 14
  33.054 1.59 16
  119.057 1.83 18
  136.144 1.32 13
  137.050 2.25 22
  144.414 2.10 21
  150.056 2.46 25
  191.093 1.69 17
  231.122 17.73 177
  232.122 4.40 44
  262.158 4.02 40
  263.165 8.82 88
  264.171 2.15 21
  268.179 6.84 68
  286.194 12.42 124
  304.204 100.00 999
  304.334 3.22 32
  305.020 1.33 13
  305.207 20.75 207
  306.213 5.96 60
  366.979 1.47 15
//