ACCESSION: MSBNK-MSSJ-MSJ00617
RECORD_TITLE: (6S)-2,6-Dimethyl-2-nonene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.26
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K, 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 154.1722.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (6S)-2,6-Dimethyl-2-nonene
CH$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-/m0/s1
CH$LINK: INCHIKEY IJGHAQBTIYFUQA-NSHDSACASA-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 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$SPLASH: splash10-05mo-9000000000-258719610b586172807a
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  27.024 11.02 110
  27.066 0.12 1
  28.006 1.94 19
  28.031 1.37 14
  29.039 12.76 127
  29.087 0.16 2
  31.990 1.08 11
  39.024 12.61 126
  39.072 0.14 1
  40.031 2.78 28
  41.039 69.09 690
  41.091 0.65 6
  41.166 0.15 2
  41.355 0.21 2
  41.574 0.14 1
  41.786 0.11 1
  42.046 7.81 78
  42.094 0.14 1
  43.055 53.57 535
  43.109 0.54 5
  43.333 0.14 1
  43.381 0.12 1
  43.589 0.10 1
  44.058 1.75 17
  50.017 0.23 2
  51.024 1.14 11
  52.032 0.66 7
  53.039 8.77 88
  54.047 3.24 32
  55.055 45.75 457
  55.115 0.43 4
  55.395 0.10 1
  55.421 0.14 1
  56.063 60.49 604
  56.125 0.58 6
  56.403 0.12 1
  56.431 0.16 2
  57.070 11.27 113
  57.126 0.12 1
  58.074 0.46 5
  65.039 1.78 18
  66.047 0.75 7
  67.055 11.70 117
  67.122 0.15 1
  68.062 6.83 68
  69.070 100.00 999
  69.138 0.94 9
  69.480 0.30 3
  69.745 0.20 2
  70.078 35.49 355
  70.140 0.42 4
  70.377 0.18 2
  70.404 0.17 2
  70.756 0.11 1
  71.085 8.56 86
  71.147 0.14 1
  72.089 0.39 4
  77.039 1.44 14
  78.046 0.21 2
  79.055 1.58 16
  80.061 0.31 3
  81.070 2.08 21
  82.078 2.34 23
  83.086 11.79 118
  83.155 0.16 2
  84.094 37.54 375
  84.170 0.40 4
  85.101 8.62 86
  85.175 0.15 1
  86.105 0.51 5
  91.055 0.65 6
  93.071 0.27 3
  95.086 1.33 13
  96.093 0.58 6
  97.102 9.31 93
  97.182 0.12 1
  98.109 4.70 47
  99.114 0.37 4
  109.102 0.34 3
  110.109 0.48 5
  111.117 9.33 93
  111.205 0.15 1
  112.124 2.15 22
  125.133 0.26 3
  126.140 0.71 7
  139.148 0.20 2
  154.172 23.04 230
  154.271 0.30 3
  155.176 2.77 28
  156.180 0.19 2
//