ACCESSION: MSBNK-MSSJ-MSJ00665
RECORD_TITLE: Methyl [(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.01
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 184.10994.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Methyl [(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₆O₃
CH$EXACT_MASS: 184.10994
CH$SMILES: COC(=O)C[C@@]1(C)CCC(=O)C1C
CH$IUPAC: InChI=1S/C10H16O3/c1-7-8(11)4-5-10(7,2)6-9(12)13-3/h7H,4-6H2,1-3H3/t7?,10-/m1/s1
CH$LINK: INCHIKEY DXWJVFNAUVZEKL-OMNKOJBGSA-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 7.78 min.

PK$SPLASH: splash10-03di-9600000000-354e462ae44c5c544716
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  26.016 0.47 5
  27.024 6.40 64
  28.006 3.94 39
  28.032 5.05 50
  29.003 0.81 8
  29.040 4.02 40
  31.019 0.71 7
  31.990 1.32 13
  38.016 0.24 2
  39.024 7.98 80
  39.076 0.10 1
  40.032 1.75 18
  41.040 20.53 205
  41.128 0.10 1
  42.012 2.11 21
  42.046 1.39 14
  43.019 8.23 82
  43.055 1.81 18
  44.025 0.37 4
  45.035 0.77 8
  50.016 0.33 3
  51.024 1.09 11
  52.032 0.70 7
  53.040 5.44 54
  54.047 1.71 17
  55.019 3.58 36
  55.055 12.60 126
  56.027 4.24 42
  56.060 0.81 8
  57.034 1.46 15
  57.071 0.14 1
  59.014 5.62 56
  59.050 0.88 9
  63.024 0.21 2
  65.040 1.35 13
  66.047 0.54 5
  67.055 8.03 80
  67.125 0.11 1
  68.063 9.25 92
  69.035 0.80 8
  69.071 17.70 177
  69.187 0.11 1
  70.042 0.43 4
  70.075 1.19 12
  71.050 1.07 11
  72.057 0.24 2
  73.066 0.58 6
  74.037 10.20 102
  75.043 0.66 7
  77.040 0.96 10
  78.046 0.16 2
  79.056 1.64 16
  80.062 0.32 3
  81.035 0.53 5
  81.071 3.54 35
  82.042 0.73 7
  82.079 3.25 32
  83.050 0.60 6
  83.086 6.79 68
  84.091 0.48 5
  85.066 2.18 22
  86.073 0.59 6
  87.045 0.27 3
  87.081 2.15 21
  88.053 0.58 6
  91.055 1.06 11
  93.071 0.96 10
  95.050 4.06 41
  95.087 0.55 5
  96.058 5.59 56
  96.094 0.61 6
  97.065 3.01 30
  97.102 1.49 15
  98.070 0.22 2
  99.082 0.89 9
  105.070 0.19 2
  107.087 0.47 5
  109.066 3.73 37
  110.074 9.32 93
  111.081 100.00 999
  111.601 0.27 3
  112.085 7.93 79
  112.174 0.09 1
  112.245 0.09 1
  112.338 0.13 1
  112.767 0.08 1
  113.061 0.88 9
  114.068 0.26 3
  123.082 0.30 3
  124.089 0.88 9
  125.096 1.29 13
  127.077 4.47 45
  128.083 1.24 12
  129.091 0.81 8
  137.060 0.50 5
  141.092 0.69 7
  151.075 0.18 2
  152.084 0.16 2
  153.092 6.56 66
  153.190 0.10 1
  154.095 0.69 7
  155.078 0.11 1
  169.087 4.58 46
  170.090 0.46 5
  184.110 2.20 22
  185.113 0.25 2
//