ACCESSION: MSBNK-MSSJ-MSJ00654
RECORD_TITLE: Methyl [(1R)-1,2-dimethylcyclopent-2-en-1-yl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.28
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$NAME: Methyl [(1R)-1,2-dimethylcyclopent-2-en-1-yl]acetate
CH$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-/m1/s1
CH$LINK: INCHIKEY BRFRMHHXZCHABO-SNVBAGLBSA-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$SPLASH: splash10-0007-9000000000-e900505c56ba71e9b7c2
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  27.024 5.54 55
  28.006 8.78 88
  28.031 0.93 9
  29.003 0.71 7
  29.040 3.17 32
  31.019 0.57 6
  31.990 2.96 30
  38.016 0.38 4
  39.024 9.71 97
  39.073 0.15 1
  40.031 1.49 15
  41.04 10.55 105
  41.092 0.14 1
  42.012 1.24 12
  42.045 0.63 6
  43.019 2.24 22
  43.055 1.06 11
  45.035 0.64 6
  50.016 0.66 7
  51.024 2.82 28
  52.031 1.52 15
  53.04 6.83 68
  54.046 0.91 9
  55.055 8.46 84
  56.059 0.46 5
  59.014 3.27 33
  59.050 0.22 2
  63.024 0.83 8
  65.040 4.16 42
  66.047 1.08 11
  67.055 15.62 156
  68.059 1.11 11
  69.070 0.38 4
  74.037 0.79 8
  75.044 0.64 6
  77.04 12.12 121
  77.113 0.15 1
  78.046 2.44 24
  79.055 29.22 292
  79.184 0.19 2
  80.060 3.06 31
  81.070 1.08 11
  91.055 10.28 103
  91.134 0.14 1
  92.061 1.45 14
  93.071 23.29 233
  93.205 0.16 2
  94.078 100 999
  94.557 0.28 3
  94.893 0.18 2
  95.086 88.68 886
  95.578 0.25 3
  95.924 0.18 2
  96.090 7.19 72
  96.180 0.14 1
  96.276 0.16 2
  97.094 0.3 3
  105.071 0.65 7
  107.086 1.11 11
  108.094 0.72 7
  109.101 0.45 5
  111.081 1.58 16
  121.065 1.89 19
  122.069 0.22 2
  136.088 2.65 26
  137.096 0.99 10
  153.091 0.91 9
  168.115 15.37 154
  169.119 2 20
  170.124 0.2 2
//