ACCESSION: MSBNK-MSSJ-MSJ00674
RECORD_TITLE: Methyl [(1S)-1,2-Dimethyl-3-methylenecyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.27
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 2-S and 2-R stereoisomers.
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$NAME: Methyl [(1S)-1,2-Dimethyl-3-methylenecyclopentyl]acetate
CH$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-/m0/s1
CH$LINK: INCHIKEY PCOASPYTNKYQGN-UMJHXOGRSA-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$SPLASH: splash10-0a4l-9700000000-b6a607e18b5b5073ba91
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  26.016 0.19 2
  27.024 5.47 55
  27.048 0.07 1
  27.068 0.08 1
  28.006 4.15 41
  28.032 1.11 11
  29.003 0.54 5
  29.040 4.38 44
  29.084 0.06 1
  31.019 0.50 5
  31.990 1.40 14
  38.016 0.25 2
  39.024 9.27 93
  40.031 2.91 29
  41.040 15.98 160
  42.012 1.00 10
  42.046 1.33 13
  43.019 2.63 26
  43.055 2.59 26
  44.025 0.16 2
  44.058 0.12 1
  45.035 0.74 7
  50.016 0.46 5
  51.024 2.02 20
  52.032 1.20 12
  53.040 8.48 85
  54.046 1.32 13
  55.019 0.34 3
  55.055 6.91 69
  55.115 0.09 1
  56.060 0.45 5
  57.034 0.14 1
  57.071 0.31 3
  59.014 4.28 43
  59.050 0.54 5
  59.075 0.06 1
  60.019 0.11 1
  63.024 0.49 5
  64.031 0.15 2
  65.040 3.51 35
  66.047 1.08 11
  67.055 14.83 148
  68.062 3.82 38
  68.123 0.07 1
  69.035 0.28 3
  69.071 4.25 42
  70.075 0.26 3
  71.050 0.45 4
  72.057 0.18 2
  73.066 1.07 11
  74.037 1.09 11
  75.045 0.69 7
  76.040 0.09 1
  77.040 7.75 77
  78.046 1.41 14
  79.055 9.38 94
  80.061 1.55 16
  81.034 0.24 2
  81.071 7.17 72
  82.042 0.58 6
  82.076 0.86 9
  83.050 0.68 7
  83.086 0.13 1
  85.066 0.44 4
  86.073 0.14 1
  87.081 0.12 1
  91.055 10.95 109
  91.189 0.07 1
  91.327 0.08 1
  92.061 1.62 16
  93.071 53.28 532
  93.503 0.14 1
  93.547 0.16 2
  93.867 0.10 1
  94.075 5.02 50
  94.590 0.06 1
  95.050 0.31 3
  95.086 9.73 97
  95.490 0.10 1
  96.058 0.16 2
  96.090 0.87 9
  97.066 0.25 2
  99.043 0.11 1
  99.082 0.39 4
  103.056 0.36 4
  104.063 0.17 2
  105.071 1.83 18
  106.078 0.97 10
  107.086 12.03 120
  107.231 0.08 1
  108.094 100 999
  108.466 0.21 2
  108.608 0.27 3
  109.101 47.37 473
  109.474 0.10 1
  109.568 0.08 1
  109.617 0.12 1
  110.105 3.81 38
  111.081 0.21 2
  113.061 0.29 3
  114.069 0.37 4
  115.062 0.09 1
  117.071 0.14 1
  121.066 0.19 2
  121.102 0.48 5
  122.110 1.12 11
  123.117 2.14 21
  124.120 0.24 2
  125.060 0.52 5
  125.096 0.40 4
  126.065 0.10 1
  133.101 0.11 1
  135.081 0.73 7
  139.077 0.16 2
  141.091 0.13 1
  150.104 0.66 7
  151.112 4.32 43
  152.115 0.49 5
  153.092 0.24 2
  167.107 1.55 15
  168.110 0.19 2
  182.130 0.52 5
//