ACCESSION: MSBNK-MSSJ-MSJ00601
RECORD_TITLE: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylhex-5-enol; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.25
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 (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, 264.17254.
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-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 10.28 min.

PK$SPLASH: splash10-03di-0090000000-e8222192d966ace17a05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  150.05 0.91 9
  164.067 0.93 9
  191.091 2.82 28
  192.097 0.62 6
  222.124 0.56 6
  223.134 0.65 6
  264.173 100 999
  264.885 0.29 3
  265.176 17.06 170
  265.312 0.29 3
  266.178 1.92 19
//