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MassBank Record: MSBNK-MSSJ-MSJ00650

(1S)-2,3-Dimethylcyclopent-2-en-1-yl acetate; GC-EI-TOF; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00650
RECORD_TITLE: (1S)-2,3-Dimethylcyclopent-2-en-1-yl acetate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.25
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$NAME: (1S)-2,3-Dimethylcyclopent-2-en-1-yl acetate
CH$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-/m0/s1
CH$LINK: INCHIKEY SRKUBAOZYDBZLD-VIFPVBQESA-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$SPLASH: splash10-002f-9000000000-baa0db59fd37754305d3
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  26.016 0.38 4
  27.024 7.41 74
  27.067 0.10 1
  28.006 3.79 38
  28.032 1.17 12
  29.003 0.80 8
  29.04 3.89 39
  29.083 0.06 1
  30.044 0.08 1
  31.019 0.26 3
  31.990 1.27 13
  38.016 0.58 6
  39.024 11.60 116
  40.031 1.84 18
  41.003 0.11 1
  41.040 13.64 136
  42.011 0.82 8
  42.045 0.80 8
  43.019 31.76 317
  43.055 1.65 16
  43.344 0.09 1
  43.513 0.06 1
  43.570 0.07 1
  43.990 0.11 1
  44.023 0.70 7
  44.059 0.08 1
  44.998 0.56 6
  45.029 0.21 2
  45.527 0.12 1
  46.031 0.08 1
  50.016 1.22 12
  51.024 3.61 36
  52.032 1.93 19
  53.04 7.47 75
  54.047 1.56 16
  55.019 1.07 11
  55.055 11.87 119
  56.026 0.18 2
  56.06 0.61 6
  57.035 0.42 4
  57.071 0.08 1
  58.042 0.15 1
  60.021 0.27 3
  62.017 0.30 3
  63.024 0.95 9
  64.031 0.21 2
  65.04 3.58 36
  65.104 0.06 1
  66.047 1.73 17
  67.02 0.06 1
  67.055 15.94 159
  68.06 1.13 11
  69.034 0.40 4
  69.071 2.85 29
  70.042 0.13 1
  70.077 0.30 3
  71.050 0.14 1
  74.016 0.11 1
  76.032 0.09 1
  77.039 13.37 134
  77.321 0.09 1
  77.44 0.06 1
  78.046 2.66 27
  79.055 76.26 762
  79.373 0.16 2
  79.493 0.21 2
  79.793 0.15 2
  80.06 5.87 59
  80.468 0.09 1
  80.801 0.07 1
  81.035 0.19 2
  81.07 0.65 7
  81.514 0.11 1
  82.042 0.12 1
  82.078 0.23 2
  83.05 0.38 4
  83.086 1.08 11
  84.091 0.08 1
  89.039 0.13 1
  91.055 6.62 66
  91.189 0.05 1
  91.333 0.07 1
  92.06 0.69 7
  93.071 12.13 121
  94.078 100 999
  94.426 0.21 2
  94.558 0.27 3
  94.887 0.18 2
  95.05 1.09 11
  95.086 51.19 511
  95.57 0.21 2
  95.934 0.12 1
  96.057 0.30 3
  96.09 3.29 33
  96.292 0.10 1
  96.639 0.07 1
  97.065 18.68 187
  97.483 0.06 1
  98.069 1.07 11
  104.062 0.09 1
  109.066 0.35 3
  110.073 0.57 6
  111.081 4.95 49
  112.087 0.75 7
  154.099 0.83 8
  155.102 0.09 1
//

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