ACCESSION: MSBNK-MSSJ-MSJ00643
RECORD_TITLE: 2,3-Dimethylcyclopent-2-en-1-ol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.08
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 112.08882.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2,3-Dimethylcyclopent-2-en-1-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₇H₁₂O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC1=C(C)CCC1O
CH$IUPAC: InChI=1S/C7H12O/c1-5-3-4-7(8)6(5)2/h7-8H,3-4H2,1-2H3
CH$LINK: INCHIKEY GISHTFOSHZKUBZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12820337

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. 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 5.78 min.

PK$SPLASH: splash10-0002-9000000000-a98097f7f111e6ae4a1d
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  26.016 1.11 11
  27.024 13.01 130
  27.067 0.16 2
  28.006 1.19 12
  28.031 2.57 26
  29.003 2.97 30
  29.039 5.17 52
  30.045 0.21 2
  31.019 1.95 20
  31.990 0.74 7
  37.008 0.32 3
  38.016 1.31 13
  39.024 17.40 174
  40.031 2.98 30
  41.039 23.11 231
  41.128 0.16 2
  42.011 0.54 5
  42.046 1.73 17
  43.019 19.94 199
  43.055 1.95 19
  43.110 0.16 2
  44.026 1.42 14
  45.034 0.82 8
  50.016 2.57 26
  51.024 5.65 56
  52.031 2.35 23
  53.004 0.28 3
  53.040 8.77 88
  53.100 0.14 1
  54.046 1.46 15
  55.019 5.88 59
  55.055 12.00 120
  56.026 0.73 7
  56.061 1.01 10
  57.034 2.83 28
  57.070 0.25 3
  58.042 0.53 5
  62.016 0.61 6
  63.024 1.55 15
  64.031 0.30 3
  65.040 3.53 35
  66.047 1.27 13
  67.055 9.54 95
  67.117 0.14 1
  68.061 1.07 11
  69.034 1.89 19
  69.071 4.49 45
  70.042 0.63 6
  70.078 1.08 11
  71.049 0.43 4
  77.040 8.77 88
  78.046 1.40 14
  79.055 12.08 121
  80.060 1.19 12
  81.035 0.57 6
  81.070 0.70 7
  82.042 0.51 5
  83.050 1.44 14
  83.086 0.82 8
  91.055 3.47 35
  92.060 0.34 3
  93.071 2.68 27
  94.078 1.15 11
  95.050 1.49 15
  95.086 5.03 50
  96.057 0.70 7
  96.089 0.37 4
  97.066 100.00 999
  97.418 0.23 2
  97.553 0.28 3
  97.886 0.20 2
  98.069 6.34 63
  98.155 0.16 2
  98.236 0.17 2
  99.070 0.40 4
  109.066 0.29 3
  110.073 0.57 6
  111.081 11.93 119
  112.089 19.20 192
  112.236 0.16 2
  113.092 1.43 14
//