ACCESSION: MSBNK-MSSJ-MSJ00670
RECORD_TITLE: Methyl [(1R)-1,2-dimethyl-3-methylenecyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.05
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 and Jun Tabata, Tetrahedron 73 (2017) 6530-6541, DOI:10.1016/j.tet.2017.09.046.
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 151.112.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Methyl [(1R)-1,2-dimethyl-3-methylenecyclopentyl]acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₁₈O₂
CH$EXACT_MASS: 182.13068
CH$SMILES: COC(=O)C[C@@]1(C)CCC(=C)C1C
CH$IUPAC: InChI=1S/C11H18O2/c1-8-5-6-11(3,9(8)2)7-10(12)13-4/h9H,1,5-7H2,2-4H3/t9?,11-/m1/s1
CH$LINK: INCHIKEY PCOASPYTNKYQGN-HCCKASOXSA-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 7.16 min.

PK$SPLASH: splash10-0a4l-9700000000-03b60b3a5d71962c6634
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  26.016 0.20 2
  27.024 5.53 55
  27.067 0.08 1
  28.006 3.87 39
  28.031 1.09 11
  29.003 0.48 5
  29.040 4.40 44
  29.084 0.06 1
  30.011 0.12 1
  30.043 0.11 1
  31.019 0.52 5
  31.990 1.28 13
  33.035 0.15 2
  38.016 0.22 2
  39.024 9.16 92
  39.113 0.06 1
  40.031 2.83 28
  41.040 16.08 161
  42.011 1.02 10
  42.046 1.24 12
  43.019 2.61 26
  43.055 2.55 25
  44.025 0.16 2
  44.999 0.15 1
  45.034 0.70 7
  50.017 0.47 5
  51.024 2.02 20
  52.032 1.19 12
  53.040 8.48 85
  54.046 1.30 13
  55.019 0.33 3
  55.055 6.77 68
  56.061 0.45 4
  57.034 0.15 2
  57.070 0.31 3
  59.014 4.21 42
  59.050 0.54 5
  60.019 0.10 1
  63.024 0.48 5
  64.031 0.15 2
  65.040 3.44 34
  66.047 1.10 11
  67.055 14.86 148
  68.062 3.79 38
  68.128 0.05 1
  69.034 0.27 3
  69.071 4.20 42
  69.141 0.05 0
  70.075 0.25 2
  71.050 0.43 4
  72.057 0.15 2
  73.066 1.10 11
  74.037 1.10 11
  75.045 0.66 7
  76.040 0.07 1
  77.040 7.77 78
  78.046 1.40 14
  79.055 9.23 92
  79.179 0.08 1
  80.061 1.54 15
  81.035 0.26 3
  81.071 7.12 71
  82.042 0.53 5
  82.076 0.80 8
  83.050 0.70 7
  83.085 0.13 1
  85.066 0.45 4
  86.073 0.15 2
  87.046 0.11 1
  89.040 0.10 1
  91.055 11.10 111
  91.334 0.06 1
  92.061 1.59 16
  93.071 53.41 534
  93.547 0.14 1
  93.873 0.10 1
  94.075 4.94 49
  94.589 0.06 1
  95.050 0.33 3
  95.086 9.60 96
  95.224 0.07 1
  95.496 0.10 1
  95.598 0.06 1
  96.057 0.18 2
  96.090 0.85 9
  97.065 0.25 3
  99.044 0.13 1
  99.081 0.41 4
  103.056 0.35 4
  104.063 0.17 2
  105.071 1.83 18
  106.078 0.98 10
  107.086 11.99 120
  108.094 100.00 999
  108.467 0.22 2
  108.609 0.27 3
  109.101 47.57 475
  109.435 0.06 1
  109.616 0.12 1
  110.105 3.65 36
  110.193 0.06 1
  111.081 0.22 2
  113.061 0.25 3
  114.068 0.33 3
  115.062 0.08 1
  117.069 0.13 1
  119.087 0.09 1
  121.066 0.19 2
  121.102 0.46 5
  122.073 0.09 1
  122.109 1.14 11
  123.117 2.11 21
  124.121 0.20 2
  125.060 0.50 5
  125.097 0.39 4
  126.067 0.09 1
  133.101 0.12 1
  135.081 0.74 7
  136.084 0.09 1
  139.076 0.18 2
  141.091 0.12 1
  150.104 0.66 7
  151.112 4.38 44
  151.203 0.06 1
  152.115 0.47 5
  153.092 0.25 3
  167.107 1.58 16
  168.111 0.19 2
  182.131 0.53 5
//