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MassBank Record: MSBNK-MSSJ-MSJ00644

(1R,2R)-2-(1,2-Dimethyl-3-methylenecyclopentyl)ethanol; 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-MSJ00644
RECORD_TITLE: (1R,2R)-2-(1,2-Dimethyl-3-methylenecyclopentyl)ethanol; 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 139.11229.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (1R,2R)-2-(1,2-Dimethyl-3-methylenecyclopentyl)ethanol
CH$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-/m1/s1
CH$LINK: INCHIKEY VOXWUARBEUMJJU-NXEZZACHSA-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 7.06 min.

PK$SPLASH: splash10-0a4l-9300000000-7efcfe85d298d496fb5f
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  26.016 0.81 8
  27.023 21.35 213
  28.006 2.59 26
  28.031 4.09 41
  29.003 3.83 38
  29.039 17.03 170
  30.01 0.39 4
  30.042 0.34 3
  31.018 29.59 296
  31.99 1.56 16
  32.022 0.37 4
  38.016 0.75 8
  39.023 32.05 320
  40.031 9.68 97
  41.039 62.27 622
  41.321 0.17 2
  41.355 0.19 2
  42.011 0.26 3
  42.046 5.35 53
  43.018 8.28 83
  43.055 12.17 122
  44.026 1.26 13
  44.058 0.39 4
  45.034 1.74 17
  50.016 1.37 14
  51.024 6.16 62
  52.031 3.47 35
  53.039 29.46 294
  53.143 0.17 2
  54.046 5.08 51
  55.019 0.66 7
  55.055 30.01 300
  55.158 0.16 2
  56.062 4.43 44
  57.034 1.44 14
  57.07 4.37 44
  58.04 0.22 2
  62.015 0.30 3
  63.024 1.48 15
  64.031 0.40 4
  65.039 10.37 104
  66.046 3.52 35
  67.055 60.85 608
  67.422 0.16 2
  68.062 21.74 217
  69.034 1.07 11
  69.07 23.11 231
  70.042 0.48 5
  70.077 3.35 33
  71.05 3.39 34
  71.085 0.48 5
  72.056 0.32 3
  77.039 19.87 199
  77.161 0.14 1
  78.046 3.58 36
  79.055 32.31 323
  79.328 0.18 2
  80.061 5.46 55
  80.14 0.12 1
  81.036 0.18 2
  81.07 28.92 289
  82.077 6.42 64
  83.05 3.00 30
  83.085 2.25 22
  84.057 6.41 64
  84.093 0.53 5
  85.065 6.80 68
  86.07 0.54 5
  89.039 0.26 3
  91.055 23.43 234
  91.191 0.17 2
  91.328 0.15 2
  92.06 2.97 30
  93.07 41.79 417
  94.076 6.58 66
  95.086 23.97 239
  95.227 0.16 2
  96.09 2.00 20
  97.065 2.18 22
  98.073 0.95 10
  103.055 0.97 10
  104.062 0.36 4
  105.07 7.42 74
  106.077 1.63 16
  107.086 25.47 254
  107.233 0.16 2
  108.094 31.86 318
  109.102 100 999
  109.616 0.27 3
  109.986 0.17 2
  110.109 47.80 478
  110.381 0.13 1
  111.113 3.83 38
  112.089 0.29 3
  113.097 0.54 5
  119.086 1.12 11
  120.091 0.24 2
  121.102 24.21 242
  122.106 2.40 24
  123.117 9.32 93
  123.209 0.13 1
  124.121 0.97 10
  125.097 1.92 19
  126.102 0.31 3
  135.118 0.28 3
  136.126 0.82 8
  139.112 5.22 52
  140.116 0.53 5
  154.136 0.46 5
//

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