ACCESSION: MSBNK-MSSJ-MSJ00599
RECORD_TITLE: 4-Allyl-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane; 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: Mori K, 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 262.157.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 4-Allyl-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₂₂O₃
CH$EXACT_MASS: 262.15690
CH$SMILES: COC1=CC=C(C=C1)C2OC(CC=C)C(C)(C)CO2
CH$IUPAC: InChI=1S/C16H22O3/c1-5-6-14-16(2,3)11-18-15(19-14)12-7-9-13(17-4)10-8-12/h5,7-10,14-15H,1,6,11H2,2-4H3
CH$LINK: INCHIKEY VKQBQUJDHJQGHV-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 10.04 min.

PK$SPLASH: splash10-000i-6910000000-dd8d3bc07ed24370a49d
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  27.024 4.16 42
  28.006 2.06 21
  28.032 1.41 14
  29.003 1.11 11
  29.040 8.90 89
  29.082 0.12 1
  31.019 0.51 5
  31.990 0.74 7
  38.016 0.44 4
  39.024 10.04 100
  39.073 0.12 1
  40.031 1.43 14
  41.040 26.57 265
  42.045 1.54 15
  43.019 2.81 28
  43.055 3.32 33
  45.035 0.23 2
  50.016 0.85 8
  51.024 3.90 39
  52.031 0.72 7
  53.040 4.93 49
  54.047 3.03 30
  55.019 0.36 4
  55.055 10.97 110
  56.063 8.83 88
  56.121 0.11 1
  57.035 0.37 4
  57.070 2.17 22
  62.017 0.23 2
  63.024 1.90 19
  64.032 2.37 24
  65.040 5.53 55
  66.047 2.08 21
  67.055 8.37 84
  68.027 0.25 2
  68.062 2.14 21
  69.035 0.87 9
  69.071 9.60 96
  69.133 0.11 1
  70.075 0.56 6
  71.050 0.22 2
  75.025 0.31 3
  76.032 1.12 11
  77.040 18.33 183
  77.161 0.10 1
  78.046 2.93 29
  79.019 0.19 2
  79.056 5.20 52
  80.061 0.66 7
  81.071 20.66 206
  82.042 0.71 7
  82.075 1.62 16
  83.051 0.22 2
  85.066 1.44 14
  89.040 0.74 7
  90.048 0.48 5
  91.056 2.58 26
  92.027 6.40 64
  93.034 1.37 14
  93.071 0.60 6
  94.043 4.54 45
  95.047 0.43 4
  95.087 5.01 50
  96.058 0.45 5
  96.094 7.03 70
  96.165 0.10 1
  97.100 0.97 10
  98.109 0.21 2
  104.027 0.55 6
  105.035 2.59 26
  106.042 0.71 7
  107.051 4.72 47
  108.058 12.90 129
  109.066 7.88 79
  109.102 9.28 93
  110.070 0.62 6
  110.108 1.70 17
  111.081 0.23 2
  119.015 0.33 3
  119.051 0.31 3
  120.022 0.23 2
  120.058 0.38 4
  121.066 3.81 38
  122.037 0.33 3
  122.070 0.40 4
  134.074 0.28 3
  135.045 89.67 896
  135.461 0.20 2
  135.621 0.27 3
  136.053 100.00 999
  136.470 0.28 3
  137.060 57.56 575
  137.370 0.11 1
  137.479 0.20 2
  137.938 0.10 1
  138.064 5.01 50
  139.067 0.43 4
  149.061 0.32 3
  150.069 0.19 2
  152.048 0.75 8
  153.056 4.85 48
  154.060 0.54 5
  163.078 0.77 8
  164.082 0.14 1
  165.057 0.19 2
  166.063 0.18 2
  191.109 0.35 3
  192.115 0.35 4
  206.097 0.16 2
  220.112 0.24 2
  221.119 7.80 78
  222.122 1.12 11
  231.140 1.28 13
  232.146 0.35 3
  233.120 0.83 8
  234.125 0.19 2
  261.150 15.78 158
  262.157 17.61 176
  263.161 2.95 29
  264.164 0.33 3
//