ACCESSION: MSBNK-MSSJ-MSJ00622
RECORD_TITLE: (6R)-2,6-Dimethyl-2-undecene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.25
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 Kazuaki Akasaka, Tetrahedron: Asymmetry 27 (2016) 182-187, DOI:10.1016/j.tetasy.2016.01.014.
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 200 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 182.2035.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (6R)-2,6-Dimethyl-2-undecene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₂₆
CH$EXACT_MASS: 182.20345
CH$SMILES: CCCCC[C@@H](C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H26/c1-5-6-7-10-13(4)11-8-9-12(2)3/h9,13H,5-8,10-11H2,1-4H3/t13-/m1/s1
CH$LINK: INCHIKEY GYLDWSFBQASQHW-CYBMUJFWSA-N
CH$LINK: PUBCHEM CID:53863993

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 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.06 min.

PK$SPLASH: splash10-0aou-9000000000-333f54f9817e0f2032af
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  27.024 8.66 87
  27.065 0.10 1
  28.006 0.69 7
  28.031 1.28 13
  29.039 17.99 180
  29.083 0.18 2
  29.116 0.10 1
  30.043 0.38 4
  31.990 0.44 4
  39.024 9.24 92
  39.073 0.10 1
  40.031 2.22 22
  41.039 74.16 741
  41.064 0.56 6
  41.091 0.65 7
  41.323 0.19 2
  41.355 0.19 2
  41.565 0.12 1
  41.807 0.09 1
  42.046 7.86 79
  43.055 34.95 349
  43.109 0.34 3
  43.340 0.08 1
  43.378 0.10 1
  44.058 1.21 12
  51.024 0.73 7
  52.031 0.45 4
  53.039 7.97 80
  53.100 0.09 1
  54.047 2.99 30
  55.055 42.25 422
  55.115 0.40 4
  55.376 0.10 1
  55.420 0.11 1
  56.063 65.61 655
  56.091 0.45 5
  56.124 0.59 6
  56.396 0.14 1
  56.431 0.17 2
  56.691 0.09 1
  57.070 72.11 720
  57.132 0.64 6
  57.443 0.17 2
  57.696 0.10 1
  58.074 3.16 32
  65.040 1.50 15
  66.047 0.65 6
  67.055 13.38 134
  67.120 0.14 1
  67.183 0.10 1
  68.062 8.31 83
  68.116 0.10 1
  69.070 100.00 999
  69.138 0.91 9
  69.480 0.26 3
  69.761 0.17 2
  70.078 46.07 460
  70.142 0.50 5
  70.377 0.18 2
  70.431 0.15 2
  70.734 0.11 1
  71.086 14.56 145
  71.143 0.17 2
  72.089 0.78 8
  77.039 1.21 12
  78.046 0.23 2
  79.055 1.73 17
  80.062 0.34 3
  81.071 2.94 29
  82.078 5.18 52
  83.086 20.39 204
  83.157 0.23 2
  84.093 13.00 130
  84.169 0.17 2
  85.100 2.18 22
  91.055 0.56 6
  93.071 0.40 4
  95.086 2.21 22
  96.094 2.59 26
  97.102 15.77 158
  97.177 0.17 2
  98.109 9.75 97
  98.190 0.12 1
  99.114 0.87 9
  109.102 0.58 6
  110.109 0.59 6
  111.117 11.05 110
  111.199 0.14 1
  112.125 11.04 110
  113.131 1.73 17
  124.125 0.15 2
  125.133 0.88 9
  126.141 9.46 95
  127.146 1.68 17
  139.149 0.23 2
  140.156 0.21 2
  154.172 0.49 5
  182.203 20.31 203
  183.207 2.95 29
  183.315 0.08 1
  184.210 0.22 2
//