ACCESSION: MSBNK-MSSJ-MSJ00668
RECORD_TITLE: Methyl [(1R)-1,2-dimethyl-3-methylenecyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
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: Kenji Mori and Jun Tabata, Tetrahedron 73 (2017) 6530-6541, DOI:10.1016/j.tet.2017.09.046.
COMMENT: The sample analyzed was a mixture of enantiomers.
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 151.11229.
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 7.09 min.

PK$SPLASH: splash10-0a4i-9700000000-4a3c7d9a5d9e24ba231b
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  26.016 0.18 2
  27.024 4.78 48
  27.068 0.06 1
  28.006 4.19 42
  28.031 0.95 10
  29.003 0.44 4
  29.040 3.90 39
  29.084 0.06 1
  31.019 0.43 4
  31.990 1.40 14
  33.035 0.12 1
  38.016 0.25 2
  39.024 8.04 80
  39.963 0.10 1
  40.031 2.62 26
  41.040 14.94 149
  42.011 0.84 8
  42.046 1.16 12
  43.019 2.26 23
  43.055 2.57 26
  44.025 0.12 1
  44.998 0.15 1
  45.034 0.68 7
  50.016 0.39 4
  51.024 1.69 17
  52.032 1.06 11
  53.040 7.54 75
  53.098 0.09 1
  54.046 1.23 12
  55.019 0.30 3
  55.055 6.65 66
  55.153 0.05 1
  56.060 0.44 4
  57.034 0.14 1
  57.070 0.33 3
  59.014 4.03 40
  59.050 0.57 6
  60.018 0.10 1
  63.024 0.43 4
  64.032 0.12 1
  65.040 3.05 30
  66.047 0.89 9
  67.018 0.08 1
  67.055 15.52 155
  68.062 5.14 51
  69.035 0.31 3
  69.071 5.39 54
  70.074 0.31 3
  71.050 0.52 5
  72.058 0.25 3
  73.066 1.43 14
  74.037 1.06 11
  75.045 0.52 5
  76.040 0.07 1
  77.040 6.26 63
  78.046 1.15 12
  79.055 8.32 83
  79.182 0.06 1
  80.061 1.37 14
  81.035 0.28 3
  81.071 7.95 79
  81.190 0.06 1
  82.042 0.67 7
  82.076 0.94 9
  83.050 0.97 10
  83.085 0.17 2
  84.055 0.10 1
  85.065 0.64 6
  86.073 0.19 2
  87.081 0.10 1
  91.055 8.59 86
  91.193 0.07 1
  92.061 1.23 12
  93.071 31.59 316
  93.491 0.08 1
  93.545 0.09 1
  93.852 0.07 1
  94.075 2.86 29
  94.155 0.07 1
  95.050 0.42 4
  95.086 1.65 16
  95.495 0.06 1
  96.058 0.23 2
  96.090 0.14 1
  97.065 0.31 3
  98.072 0.15 1
  99.045 0.15 2
  99.081 0.43 4
  103.055 0.30 3
  104.063 0.17 2
  105.071 1.64 16
  106.078 1.04 10
  107.086 11.52 115
  108.094 100 999
  108.434 0.05 1
  108.466 0.19 2
  108.606 0.27 3
  109.101 27.68 277
  109.728 0.08 1
  110.105 1.95 19
  110.183 0.06 1
  111.045 0.12 1
  111.081 0.27 3
  112.052 0.12 1
  112.089 0.08 1
  113.060 0.26 3
  114.068 0.64 6
  115.073 0.13 1
  117.070 0.17 2
  121.066 0.27 3
  121.102 0.60 6
  122.072 0.14 1
  122.109 1.30 13
  123.117 3.25 32
  123.208 0.05 1
  124.120 0.33 3
  125.060 0.91 9
  125.097 0.46 5
  126.067 0.21 2
  127.076 0.11 1
  135.081 0.84 8
  136.085 0.09 1
  139.076 0.31 3
  140.083 0.12 1
  141.090 0.11 1
  150.104 0.94 9
  151.112 5.55 55
  152.116 0.60 6
  153.092 0.39 4
  167.108 0.90 9
  168.109 0.10 1
  182.130 1.08 11
  183.133 0.11 1
//