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MassBank Record: MSBNK-MSSJ-MSJ00647

(1S)-2,3-Dimethylcyclopent-2-en-1-ol; 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-MSJ00647
RECORD_TITLE: (1S)-2,3-Dimethylcyclopent-2-en-1-ol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.01
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 112.0888.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (1S)-2,3-Dimethylcyclopent-2-en-1-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C7H12O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC1=C(C)CC[C@@H]1O
CH$IUPAC: InChI=1S/C7H12O/c1-5-3-4-7(8)6(5)2/h7-8H,3-4H2,1-2H3/t7-/m0/s1
CH$LINK: INCHIKEY GISHTFOSHZKUBZ-ZETCQYMHSA-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 4.1 min.

PK$SPLASH: splash10-0002-9000000000-969346a97b4d07e208c5
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  26.016 1.18 12
  27.024 13.76 137
  28.007 2.34 23
  28.031 2.78 28
  29.003 2.73 27
  29.039 5.18 52
  31.019 1.95 19
  31.990 1.48 15
  38.016 1.58 16
  39.024 19.84 198
  39.075 0.25 2
  40.031 3.38 34
  41.039 24.48 245
  41.090 0.31 3
  42.011 0.55 5
  42.046 1.87 19
  43.019 21.27 212
  43.055 2.12 21
  44.025 1.53 15
  45.034 0.84 8
  50.016 3.11 31
  51.024 6.62 66
  52.031 2.98 30
  53.040 9.77 98
  54.046 1.83 18
  55.019 6.19 62
  55.055 13.13 131
  56.026 0.84 8
  56.061 1.06 11
  57.035 2.81 28
  58.042 0.62 6
  62.016 0.77 8
  63.024 2.09 21
  65.040 4.58 46
  66.047 1.77 18
  67.055 12.20 122
  68.061 1.23 12
  69.035 1.93 19
  69.071 4.97 50
  70.041 0.59 6
  70.078 1.14 11
  77.039 14.35 143
  78.046 2.15 21
  79.055 21.83 218
  79.130 0.27 3
  80.060 2.02 20
  81.035 0.59 6
  81.071 1.17 12
  82.042 0.58 6
  83.050 1.53 15
  83.086 0.86 9
  91.055 5.76 58
  92.060 0.60 6
  93.071 4.14 41
  94.079 5.36 54
  95.051 1.78 18
  95.086 5.53 55
  96.057 0.76 8
  96.091 0.49 5
  97.066 100.00 999
  97.493 0.27 3
  97.551 0.34 3
  98.069 6.31 63
  99.071 0.40 4
  110.074 1.61 16
  111.081 12.24 122
  112.089 18.68 187
  112.176 0.26 3
  113.092 1.39 14
//

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