ACCESSION: MSBNK-MSSJ-MSJ00652
RECORD_TITLE: (1R)-2,3-Dimethylcyclopent-2-en-1-yl 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 111.08099.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (1R)-2,3-Dimethylcyclopent-2-en-1-yl acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₄O₂
CH$EXACT_MASS: 154.09938
CH$SMILES: CC=1CC[C@@H](OC(=O)C)C=1C
CH$IUPAC: InChI=1S/C9H14O2/c1-6-4-5-9(7(6)2)11-8(3)10/h9H,4-5H2,1-3H3/t9-/m1/s1
CH$LINK: INCHIKEY SRKUBAOZYDBZLD-SECBINFHSA-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 6.1 min.

PK$SPLASH: splash10-002f-9000000000-e71b0d004f80170e61cb
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  26.016 0.37 4
  27.024 7.37 74
  28.006 4.77 48
  28.031 1.18 12
  29.003 0.81 8
  29.04 3.93 39
  29.083 0.08 1
  31.019 0.29 3
  31.990 1.56 16
  37.008 0.11 1
  38.016 0.56 6
  39.024 11.5 115
  39.114 0.07 1
  39.962 0.11 1
  40.031 1.87 19
  41.004 0.11 1
  41.040 13.83 138
  42.011 0.83 8
  42.045 0.84 8
  43.019 32.28 322
  43.055 1.57 16
  43.342 0.09 1
  43.554 0.07 1
  43.596 0.06 1
  43.990 0.13 1
  44.023 0.65 7
  44.057 0.07 1
  44.998 0.55 5
  45.030 0.22 2
  45.527 0.12 1
  50.016 1.21 12
  51.024 3.55 36
  51.083 0.05 1
  52.032 1.95 20
  53.040 7.62 76
  54.047 1.5 15
  55.019 1.1 11
  55.055 12.04 120
  56.025 0.17 2
  56.060 0.61 6
  57.034 0.43 4
  58.042 0.13 1
  60.022 0.25 3
  62.016 0.32 3
  63.024 0.99 10
  64.031 0.21 2
  65.040 3.62 36
  66.047 1.78 18
  67.055 15.99 160
  68.027 0.06 1
  68.060 1.11 11
  69.034 0.38 4
  69.071 2.88 29
  70.042 0.15 1
  70.077 0.29 3
  71.050 0.13 1
  74.017 0.13 1
  77.039 13.5 135
  77.322 0.09 1
  78.046 2.56 26
  79.055 76.9 768
  79.374 0.17 2
  79.495 0.22 2
  79.799 0.15 2
  80.06 5.74 57
  80.476 0.09 1
  80.781 0.07 1
  80.858 0.06 1
  81.035 0.2 2
  81.069 0.63 6
  81.52 0.1 1
  82.042 0.12 1
  82.079 0.22 2
  83.050 0.35 3
  83.086 1.06 11
  89.04 0.15 2
  91.055 6.63 66
  91.191 0.05 0
  92.060 0.68 7
  93.071 12.27 123
  94.078 100 999
  94.426 0.2 2
  94.558 0.26 3
  94.889 0.17 2
  95.050 1.06 11
  95.086 51.06 510
  95.576 0.19 2
  95.937 0.12 1
  96.056 0.29 3
  96.090 3.21 32
  96.294 0.09 1
  96.702 0.07 1
  97.065 18.66 186
  97.415 0.07 1
  97.496 0.06 1
  97.556 0.05 1
  97.863 0.06 1
  98.069 1.09 11
  109.066 0.34 3
  110.073 0.58 6
  111.081 4.88 49
  112.087 0.72 7
  117.070 0.11 1
  154.099 0.8 8
  155.104 0.07 1
//