ACCESSION: MSBNK-MSSJ-MSJ00664
RECORD_TITLE: Methyl [(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.05
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 7.7 min.

PK$SPLASH: splash10-03di-9500000000-4319ba3c31300dfd206b
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  26.016 0.72 7
  27.024 9.59 96
  27.066 0.11 1
  28.006 3.90 39
  28.032 7.77 78
  29.003 1.16 12
  29.039 6.01 60
  29.084 0.08 1
  30.011 0.18 2
  31.019 1.01 10
  31.990 1.30 13
  38.016 0.36 4
  39.024 11.71 117
  40.031 2.62 26
  41.040 30.68 307
  42.011 3.07 31
  42.046 2.07 21
  43.019 9.82 98
  43.055 2.72 27
  43.112 0.09 1
  44.025 0.42 4
  44.998 0.27 3
  45.035 1.19 12
  50.016 0.52 5
  51.024 1.58 16
  52.032 0.98 10
  53.040 8.21 82
  53.097 0.10 1
  54.047 2.63 26
  55.019 5.55 55
  55.055 19.23 192
  56.027 7.17 72
  56.060 1.22 12
  57.034 2.79 28
  57.070 0.20 2
  58.041 0.18 2
  59.014 8.48 85
  59.050 1.32 13
  60.018 0.20 2
  63.025 0.27 3
  65.040 1.89 19
  66.047 0.82 8
  67.055 11.99 120
  68.027 0.22 2
  68.063 14.81 148
  69.034 0.97 10
  69.071 30.72 307
  69.443 0.09 1
  70.042 0.91 9
  70.075 2.04 20
  71.050 1.71 17
  72.057 0.42 4
  73.066 1.13 11
  74.037 14.21 142
  75.044 1.64 16
  77.040 1.31 13
  78.046 0.25 3
  79.055 2.35 23
  80.062 0.51 5
  81.035 0.93 9
  81.071 5.52 55
  82.042 1.28 13
  82.078 6.21 62
  83.050 0.94 9
  83.086 13.28 133
  83.215 0.09 1
  84.090 0.92 9
  85.066 3.60 36
  86.073 0.96 10
  87.045 0.52 5
  87.081 3.63 36
  88.053 1.23 12
  88.085 0.21 2
  91.055 1.31 13
  92.061 0.25 3
  93.071 1.14 11
  94.076 0.15 2
  95.050 7.28 73
  95.086 0.90 9
  96.058 9.64 96
  96.094 1.55 16
  97.065 5.83 58
  97.102 1.05 11
  98.069 0.39 4
  99.045 0.25 3
  99.081 1.21 12
  100.087 0.18 2
  105.071 0.27 3
  106.078 0.28 3
  107.086 0.88 9
  109.066 5.89 59
  109.146 0.08 1
  110.073 34.46 344
  111.081 100.00 999
  111.459 0.20 2
  111.602 0.26 3
  112.085 7.33 73
  112.170 0.09 1
  112.339 0.12 1
  113.061 1.54 15
  114.068 0.52 5
  115.075 0.21 2
  123.045 0.26 3
  123.082 0.52 5
  124.089 3.08 31
  125.096 0.79 8
  127.076 9.73 97
  128.083 2.31 23
  129.091 1.47 15
  137.060 0.49 5
  141.092 1.34 13
  142.099 0.39 4
  151.076 0.18 2
  152.084 0.43 4
  153.092 11.09 111
  154.095 1.09 11
  155.071 0.39 4
  156.115 1.29 13
  169.087 4.41 44
  170.090 0.42 4
  184.110 13.21 132
  184.303 0.09 1
  185.113 1.40 14
  186.116 0.14 1
//