ACCESSION: MSBNK-MSSJ-MSJ00655
RECORD_TITLE: Methyl [(1S)-(1,2-dimethylcyclopent-2-en-1-yl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.25
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: 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 168.11503.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Methyl [(1S)-(1,2-dimethylcyclopent-2-en-1-yl]acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₆O₂
CH$EXACT_MASS: 168.11503
CH$SMILES: COC(=O)C[C@]1(C)CCC=C1C
CH$IUPAC: InChI=1S/C10H16O2/c1-8-5-4-6-10(8,2)7-9(11)12-3/h5H,4,6-7H2,1-3H3/t10-/m0/s1
CH$LINK: INCHIKEY BRFRMHHXZCHABO-JTQLQIEISA-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 6.36 min.

PK$SPLASH: splash10-0007-9000000000-a6566cd0e68aa243cb78
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  27.024 5.35 53
  28.006 3.55 35
  28.031 0.86 9
  29.003 0.67 7
  29.040 3.26 33
  31.019 0.55 6
  31.990 1.19 12
  38.016 0.40 4
  39.024 9.71 97
  39.076 0.11 1
  40.031 1.56 16
  41.040 10.36 104
  41.092 0.12 1
  42.012 1.28 13
  42.045 0.57 6
  43.019 2.13 21
  43.055 1.09 11
  45.035 0.63 6
  50.016 0.67 7
  51.024 2.76 28
  52.032 1.48 15
  53.040 6.92 69
  54.046 0.88 9
  55.019 0.26 3
  55.055 8.37 84
  55.116 0.11 1
  56.059 0.42 4
  59.014 3.17 32
  59.050 0.19 2
  63.024 0.76 8
  64.031 0.19 2
  65.040 4.02 40
  66.047 1.01 10
  67.055 15.58 156
  68.059 1.05 11
  69.071 0.37 4
  74.037 0.82 8
  75.045 0.60 6
  77.040 12.01 120
  77.108 0.14 1
  78.046 2.32 23
  79.055 29.39 294
  80.060 2.85 28
  81.071 1.10 11
  91.055 10.20 102
  91.126 0.12 1
  92.061 1.36 14
  93.071 23.16 231
  94.078 100.00 999
  94.558 0.28 3
  94.895 0.17 2
  95.086 88.63 885
  95.570 0.27 3
  95.923 0.16 2
  96.090 6.76 68
  96.176 0.10 1
  96.269 0.13 1
  97.094 0.25 2
  103.056 0.18 2
  105.071 0.58 6
  107.087 1.08 11
  108.094 0.69 7
  109.102 0.42 4
  111.082 1.51 15
  121.066 1.90 19
  122.069 0.20 2
  136.089 2.61 26
  137.095 0.98 10
  139.077 0.24 2
  153.092 0.83 8
  168.115 15.52 155
  169.119 1.79 18
  170.121 0.19 2
//