ACCESSION: MSBNK-MSSJ-MSJ00602
RECORD_TITLE: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylhex-5-enal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.18
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$NAME: 3-((4-Methoxybenzyl)oxy)-2,2-dimethylhex-5-enal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₂₂O₃
CH$EXACT_MASS: 262.15690
CH$SMILES: COC1=CC=C(COC(CC=C)C(C)(C)C=O)C=C1
CH$IUPAC: InChI=1S/C16H22O3/c1-5-6-15(16(2,3)12-17)19-11-13-7-9-14(18-4)10-8-13/h5,7-10,12,15H,1,6,11H2,2-4H3
CH$LINK: INCHIKEY FCTWTKVZABMOMA-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 10.02 min.

PK$SPLASH: splash10-00di-3900000000-20552b74440c723c9871
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  27.024 1.45 15
  28.006 3.22 32
  29.003 0.64 6
  29.039 0.73 7
  31.990 1.20 12
  39.024 2.70 27
  40.031 0.35 3
  41.04 5.39 54
  42.047 0.68 7
  43.019 1.15 12
  43.055 1.74 17
  50.016 0.27 3
  51.024 1.34 13
  52.032 1.22 12
  53.039 1.03 10
  55.019 0.34 3
  55.055 1.54 15
  57.035 0.62 6
  63.024 0.60 6
  64.031 0.42 4
  65.040 1.37 14
  66.047 0.37 4
  67.056 0.50 5
  69.071 0.35 4
  71.050 0.48 5
  72.058 0.32 3
  77.040 5.46 55
  78.047 6.08 61
  79.054 0.87 9
  81.071 0.82 8
  85.065 0.65 7
  89.039 1.53 15
  90.047 1.28 13
  91.055 2.70 27
  92.027 0.42 4
  92.060 0.28 3
  94.042 0.57 6
  95.087 0.26 3
  105.034 0.30 3
  106.042 0.84 8
  107.050 0.88 9
  108.057 0.61 6
  109.066 1.07 11
  121.065 100.00 999
  121.610 0.30 3
  122.069 9.63 96
  122.402 0.16 2
  123.072 0.60 6
  134.073 0.79 8
  135.045 1.64 16
  136.052 0.84 8
  137.060 6.21 62
  138.066 1.36 14
  147.081 1.02 10
  148.087 0.27 3
  150.068 2.40 24
  151.072 0.28 3
  163.076 0.77 8
  164.083 0.91 9
  173.096 0.28 3
  190.100 0.20 2
  191.107 1.41 14
  192.111 0.23 2
  234.162 0.58 6
  262.156 0.52 5
//