ACCESSION: MSBNK-MSSJ-MSJ00667
RECORD_TITLE: Methyl [(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.16
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$NAME: Methyl [(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
CH$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-/m0/s1
CH$LINK: INCHIKEY DXWJVFNAUVZEKL-MHPPCMCBSA-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$SPLASH: splash10-03di-9600000000-170f55a59a05832d2979
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  26.016 0.48 5
  27.024 6.39 64
  28.006 3.93 39
  28.032 5.16 52
  29.003 0.77 8
  29.039 4.14 41
  31.019 0.71 7
  31.990 1.32 13
  38.016 0.25 2
  39.024 7.80 78
  39.073 0.10 1
  40.031 1.76 18
  41.040 20.52 205
  42.011 2.12 21
  42.046 1.37 14
  43.019 8.21 82
  43.055 1.82 18
  44.025 0.37 4
  45.034 0.74 7
  50.016 0.37 4
  51.024 1.11 11
  52.032 0.73 7
  53.040 5.49 55
  54.047 1.74 17
  55.019 3.71 37
  55.055 12.62 126
  56.026 4.27 43
  56.060 0.85 8
  57.034 1.50 15
  57.070 0.16 2
  59.014 5.66 57
  59.050 0.86 9
  63.024 0.18 2
  65.040 1.32 13
  66.047 0.53 5
  67.055 8.08 81
  67.124 0.10 1
  68.063 9.15 91
  68.122 0.11 1
  69.035 0.75 8
  69.071 17.97 179
  69.186 0.10 1
  70.042 0.43 4
  70.075 1.17 12
  71.050 1.07 11
  72.057 0.24 2
  73.065 0.56 6
  74.037 10.32 103
  75.043 0.65 6
  77.040 0.98 10
  78.046 0.16 2
  79.055 1.62 16
  80.061 0.31 3
  81.034 0.54 5
  81.071 3.54 35
  82.042 0.75 8
  82.078 3.17 32
  83.050 0.60 6
  83.086 6.85 68
  83.161 0.10 1
  84.090 0.48 5
  85.066 2.22 22
  86.073 0.62 6
  87.045 0.29 3
  87.081 2.14 21
  88.053 0.58 6
  91.055 1.08 11
  93.070 0.98 10
  95.050 3.99 40
  95.086 0.56 6
  96.058 5.66 56
  96.094 0.60 6
  96.136 0.08 1
  97.065 3.03 30
  97.102 1.47 15
  98.069 0.23 2
  99.081 0.83 8
  107.086 0.51 5
  109.066 3.76 38
  110.073 9.28 93
  110.150 0.12 1
  111.081 100.00 999
  111.602 0.26 3
  112.084 7.83 78
  112.166 0.10 1
  112.337 0.13 1
  112.714 0.08 1
  112.765 0.09 1
  113.061 0.91 9
  114.067 0.28 3
  123.082 0.30 3
  124.089 0.84 8
  125.096 1.28 13
  127.076 4.36 44
  128.083 1.19 12
  129.091 0.82 8
  137.060 0.45 5
  141.092 0.66 7
  151.075 0.16 2
  152.084 0.17 2
  153.092 6.65 66
  154.095 0.65 6
  155.081 0.11 1
  169.087 4.60 46
  170.089 0.45 4
  184.110 2.14 21
  185.113 0.24 2
//