ACCESSION: MSBNK-MSSJ-MSJ00620
RECORD_TITLE: (6R)-2,6-Dimethyl-2-nonene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.19
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 154.17215.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (6R)-2,6-Dimethyl-2-nonene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₂₂
CH$EXACT_MASS: 154.17215
CH$SMILES: CCC[C@@H](C)CCC=C(C)C
CH$IUPAC: InChI=1S/C11H22/c1-5-7-11(4)9-6-8-10(2)3/h8,11H,5-7,9H2,1-4H3/t11-/m1/s1
CH$LINK: CAS 208836-20-8
CH$LINK: CHEMSPIDER 57490640
CH$LINK: INCHIKEY IJGHAQBTIYFUQA-LLVKDONJSA-N
CH$LINK: PUBCHEM CID:15345839

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 5.48 min.

PK$SPLASH: splash10-05mo-9000000000-b27aac4d42223f6de8a3
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  27.023 11.01 110
  27.066 0.11 1
  28.006 0.79 8
  28.031 1.28 13
  29.039 12.87 129
  29.083 0.13 1
  30.043 0.27 3
  31.990 0.51 5
  38.015 0.19 2
  39.024 12.53 125
  39.071 0.14 1
  40.031 2.65 26
  41.039 69.23 692
  41.064 0.53 5
  41.092 0.60 6
  41.325 0.16 2
  41.355 0.18 2
  41.566 0.11 1
  41.810 0.08 1
  41.837 0.08 1
  42.046 7.63 76
  43.055 53.95 539
  43.080 0.41 4
  43.108 0.49 5
  43.339 0.12 1
  43.379 0.14 1
  43.594 0.10 1
  44.058 1.74 17
  51.024 1.13 11
  52.031 0.67 7
  53.039 8.83 88
  53.100 0.09 1
  54.047 3.15 31
  55.055 45.81 458
  55.083 0.33 3
  55.115 0.42 4
  55.198 0.10 1
  55.421 0.12 1
  56.063 60.35 603
  56.091 0.40 4
  56.124 0.55 5
  56.431 0.16 2
  56.684 0.08 1
  57.070 11.43 114
  57.132 0.11 1
  58.073 0.41 4
  63.023 0.18 2
  65.039 1.78 18
  66.046 0.72 7
  67.055 11.89 119
  67.122 0.14 1
  67.187 0.10 1
  68.062 6.93 69
  68.128 0.09 1
  69.070 100.00 999
  69.138 0.91 9
  69.480 0.26 3
  69.759 0.16 2
  70.078 35.14 351
  70.141 0.40 4
  70.377 0.14 1
  70.427 0.13 1
  70.489 0.11 1
  70.723 0.10 1
  71.085 8.31 83
  71.139 0.11 1
  72.089 0.43 4
  77.039 1.39 14
  78.046 0.25 2
  79.055 1.63 16
  80.062 0.28 3
  81.070 2.07 21
  82.078 2.16 22
  83.086 11.68 117
  83.156 0.13 1
  84.094 37.11 371
  84.169 0.37 4
  84.274 0.09 1
  84.462 0.08 1
  84.499 0.10 1
  84.547 0.12 1
  84.843 0.07 1
  85.101 8.62 86
  85.170 0.15 1
  86.105 0.47 5
  91.055 0.63 6
  93.070 0.33 3
  95.086 1.33 13
  96.093 0.49 5
  97.102 9.29 93
  97.174 0.10 1
  98.109 4.93 49
  99.113 0.46 5
  109.102 0.25 3
  110.109 0.47 5
  111.117 9.73 97
  111.204 0.12 1
  112.123 2.12 21
  113.128 0.15 2
  125.133 0.25 2
  126.141 0.71 7
  139.148 0.19 2
  154.172 23.23 232
  155.176 2.82 28
  156.179 0.15 2
//