ACCESSION: MSBNK-MSSJ-MSJ00676
RECORD_TITLE: 2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethan-1-ol; 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 139.112.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethan-1-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₈O
CH$EXACT_MASS: 154.13577
CH$SMILES: C[C@@]1(CCO)CCC(=C)[C@@H]1C
CH$IUPAC: InChI=1S/C10H18O/c1-8-4-5-10(3,6-7-11)9(8)2/h9,11H,1,4-7H2,2-3H3/t9-,10-/m0/s1
CH$LINK: INCHIKEY VOXWUARBEUMJJU-UWVGGRQHSA-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 7.07 min.

PK$SPLASH: splash10-0a4i-9400000000-6c13e8637d2c0e15a130
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  26.016 0.41 4
  27.024 12.99 130
  27.066 0.14 1
  28.006 3.65 36
  28.031 2.24 22
  29.003 1.78 18
  29.039 11.49 115
  29.083 0.14 1
  30.043 0.26 3
  31.019 12.23 122
  31.063 0.14 1
  31.990 1.20 12
  38.016 0.47 5
  39.024 19.61 196
  40.031 6.41 64
  41.039 44.99 449
  42.046 3.73 37
  43.019 6.37 64
  43.055 9.98 100
  43.108 0.15 1
  44.026 0.58 6
  44.059 0.32 3
  45.035 1.03 10
  50.016 0.91 9
  51.024 3.98 40
  52.032 2.11 21
  53.040 19.25 192
  54.047 3.43 34
  55.019 0.44 4
  55.055 23.66 236
  56.062 3.40 34
  57.034 1.11 11
  57.071 3.55 35
  63.024 0.93 9
  65.040 6.86 69
  66.047 2.36 24
  67.055 50.13 501
  67.420 0.13 1
  68.062 18.97 190
  69.035 0.88 9
  69.071 19.92 199
  70.041 0.41 4
  70.077 2.84 28
  71.050 2.82 28
  71.085 0.50 5
  72.056 0.28 3
  77.040 13.79 138
  78.046 2.35 23
  79.055 25.67 256
  79.181 0.15 2
  80.062 4.38 44
  81.071 24.44 244
  82.077 5.45 54
  83.050 2.61 26
  83.086 1.97 20
  84.058 6.20 62
  84.093 0.45 4
  85.065 6.55 65
  86.070 0.49 5
  91.055 17.36 173
  92.061 2.28 23
  93.071 34.29 343
  94.077 5.41 54
  95.086 22.95 229
  95.224 0.12 1
  96.090 1.79 18
  97.066 2.06 21
  98.073 0.82 8
  103.055 0.76 8
  104.062 0.28 3
  105.071 6.40 64
  106.077 1.40 14
  107.086 23.01 230
  107.233 0.14 1
  108.094 24.17 241
  108.241 0.13 1
  109.102 100.00 999
  109.618 0.25 3
  109.978 0.16 2
  110.109 51.16 511
  111.113 3.95 39
  112.088 0.27 3
  113.097 0.61 6
  117.070 0.24 2
  119.086 0.87 9
  120.092 0.21 2
  121.102 22.41 224
  121.256 0.14 1
  122.105 2.24 22
  123.117 9.26 93
  123.200 0.13 1
  124.121 0.93 9
  125.097 1.62 16
  126.102 0.26 3
  135.117 0.26 3
  136.125 0.75 8
  139.112 5.30 53
  140.116 0.49 5
  154.136 0.44 4
//