ACCESSION: MSBNK-MSSJ-MSJ00639
RECORD_TITLE: 2,3-Dimethylhepta-1,6-dien-3-ol; 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: 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 125.09664.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2,3-Dimethylhepta-1,6-dien-3-ol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₆O
CH$EXACT_MASS: 140.12012
CH$SMILES: CC(=C)C(C)(CCC=C)O
CH$IUPAC: InChI=1S/C9H16O/c1-5-6-7-9(4,10)8(2)3/h5,10H,1-2,6-7H2,3-4H3
CH$LINK: CHEMSPIDER 8662344
CH$LINK: INCHIKEY LOQFMCZUHHYXRI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10486940

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. 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.17 min.

PK$SPLASH: splash10-000l-9000000000-0b690bd7816dc5f9c3a5
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  26.016 0.79 8
  27.023 11.38 114
  27.066 0.15 2
  28.006 0.9 9
  28.031 2.15 21
  29.003 1.41 14
  29.039 13.19 132
  29.082 0.19 2
  30.043 0.3 3
  31.018 1.88 19
  31.99 0.54 5
  38.016 0.99 10
  39.024 24.61 246
  40.031 2.93 29
  41.039 41.55 415
  42.011 1.22 12
  42.045 2.75 27
  43.018 81.93 818
  43.055 2.5 25
  43.148 0.18 2
  43.342 0.26 3
  43.572 0.16 2
  43.799 0.14 1
  44.022 2 20
  44.057 0.14 1
  45.034 2.37 24
  50.016 0.81 8
  51.024 2.16 22
  52.032 1.03 10
  53.039 5.51 55
  54.047 1.7 17
  55.019 1.65 16
  55.055 9.16 92
  55.113 0.13 1
  56.026 0.27 3
  56.062 1.15 11
  57.035 1.27 13
  57.071 35.74 357
  57.403 0.12 1
  57.447 0.13 1
  58.042 2.21 22
  58.074 1.56 16
  59.05 1.25 13
  63.024 0.49 5
  65.039 1.98 20
  66.047 0.67 7
  67.055 4.89 49
  68.061 0.48 5
  69.034 17.9 179
  69.07 1.18 12
  69.153 0.13 1
  70.04 1.56 16
  70.078 0.41 4
  71.05 6.98 70
  72.057 1.44 14
  77.04 2.12 21
  78.046 0.48 5
  79.055 3.95 39
  80.062 2.11 21
  81.071 3.34 33
  82.078 2.92 29
  83.05 3.86 39
  83.084 0.57 6
  84.057 1.17 12
  85.065 95.72 956
  85.475 0.26 3
  85.835 0.22 2
  86.072 17 170
  86.249 0.14 1
  86.508 0.15 2
  86.87 0.13 1
  87.075 0.86 9
  91.055 2.43 24
  92.061 0.44 4
  93.071 1.97 20
  94.078 0.9 9
  95.05 0.29 3
  95.085 0.49 5
  96.059 0.19 2
  96.094 1.33 13
  97.066 1.3 13
  97.102 5.08 51
  98.073 2 20
  99.081 2.65 26
  100.084 0.18 2
  105.071 0.57 6
  107.086 4.07 41
  108.09 0.39 4
  109.1 0.24 2
  111.081 0.7 7
  112.089 0.5 5
  122.11 1.77 18
  123.115 0.25 3
  125.097 2.47 25
  126.1 0.24 2
//