ACCESSION: MSBNK-MSSJ-MSJ00619
RECORD_TITLE: (6S)-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$NAME: (6S)-2,6-Dimethyl-2-undecene
CH$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-/m0/s1
CH$LINK: INCHIKEY GYLDWSFBQASQHW-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:12266711

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$SPLASH: splash10-0aou-9000000000-d82c50f6989a1945900e
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  27.023 8.43 84
  27.065 0.09 1
  28.006 1.00 10
  28.031 1.30 13
  29.039 17.70 177
  29.059 0.15 2
  29.082 0.20 2
  30.042 0.44 4
  31.990 0.60 6
  39.024 9.11 91
  39.075 0.11 1
  40.031 2.19 22
  41.039 72.37 723
  41.091 0.65 7
  41.165 0.15 2
  41.356 0.18 2
  41.563 0.11 1
  41.801 0.09 1
  42.046 7.49 75
  43.055 35.10 351
  43.107 0.33 3
  43.323 0.09 1
  43.351 0.10 1
  44.058 1.14 11
  51.024 0.67 7
  52.031 0.45 5
  53.039 7.73 77
  53.101 0.08 1
  54.047 2.92 29
  55.055 41.88 418
  55.115 0.40 4
  55.200 0.09 1
  55.384 0.10 1
  55.420 0.12 1
  55.665 0.08 1
  56.062 65.55 655
  56.091 0.46 5
  56.124 0.58 6
  56.393 0.13 1
  56.432 0.16 2
  56.679 0.10 1
  56.710 0.08 1
  57.070 71.01 709
  57.132 0.63 6
  57.443 0.17 2
  57.661 0.08 1
  57.700 0.11 1
  57.739 0.07 1
  58.074 2.96 30
  65.039 1.52 15
  66.047 0.66 7
  67.055 12.82 128
  67.122 0.15 2
  67.181 0.10 1
  68.062 8.12 81
  68.094 0.10 1
  69.070 100.00 999
  69.138 0.89 9
  69.439 0.21 2
  69.480 0.27 3
  69.753 0.15 2
  70.078 44.42 444
  70.142 0.48 5
  70.242 0.10 1
  70.433 0.17 2
  70.736 0.11 1
  71.085 14.31 143
  71.153 0.18 2
  71.207 0.09 1
  72.089 0.72 7
  77.039 1.18 12
  78.046 0.20 2
  79.055 1.65 17
  80.062 0.36 4
  81.071 2.92 29
  82.078 4.80 48
  83.086 19.70 197
  83.159 0.23 2
  84.093 12.53 125
  84.169 0.16 2
  85.100 2.12 21
  91.055 0.63 6
  93.071 0.38 4
  95.086 2.18 22
  96.094 2.54 25
  97.102 15.22 152
  97.182 0.17 2
  97.243 0.09 1
  98.109 9.74 97
  98.187 0.14 1
  99.114 0.81 8
  109.102 0.55 6
  110.109 0.62 6
  111.117 11.00 110
  111.201 0.14 1
  112.125 11.07 111
  112.194 0.13 1
  113.131 1.69 17
  114.135 0.13 1
  124.125 0.17 2
  125.133 0.87 9
  126.141 9.61 96
  127.146 1.66 17
  139.148 0.26 3
  140.156 0.22 2
  154.172 0.46 5
  182.203 20.17 202
  183.207 2.86 29
  183.308 0.08 1
  184.211 0.19 2
//