ACCESSION: MSBNK-MSSJ-MSJ00613
RECORD_TITLE: 3,4-Epoxy-7-octene; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.16
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, Tetrahedron 74 (2018) 1444-1448, ODI:10.1016/j.tet.2018.01.052.
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 111.081.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 3,4-Epoxy-7-octene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₁₄O
CH$EXACT_MASS: 126.10447
CH$SMILES: CCC1OC1CCC=C
CH$IUPAC: InChI=1S/C8H14O/c1-3-5-6-8-7(4-2)9-8/h3,7-8H,1,4-6H2,2H3
CH$LINK: INCHIKEY PVSFKLZEGPBMKX-UHFFFAOYSA-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 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 4.12 min.

PK$SPLASH: splash10-05p6-9000000000-4868a96a9719fee540c7
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  26.016 3.52 35
  27.024 41.70 417
  28.006 1.14 11
  28.031 7.26 73
  29.003 8.08 81
  29.039 37.71 377
  29.268 0.12 1
  30.044 1.19 12
  31.018 25.62 256
  31.990 0.77 8
  37.008 0.95 10
  38.016 3.60 36
  39.024 58.35 583
  39.145 0.15 1
  39.331 0.24 2
  40.031 11.88 119
  41.039 100.00 999
  41.321 0.27 3
  41.357 0.29 3
  41.566 0.20 2
  41.817 0.13 1
  41.842 0.14 1
  42.011 2.35 23
  42.046 11.81 118
  43.019 14.72 147
  43.055 7.59 76
  44.026 1.43 14
  44.058 0.31 3
  45.034 1.20 12
  50.016 1.67 17
  51.024 3.50 35
  52.031 1.64 16
  53.039 18.08 181
  54.046 3.02 30
  55.019 7.80 78
  55.055 29.00 290
  56.026 2.69 27
  56.062 7.76 78
  57.034 15.83 158
  57.071 12.32 123
  57.185 0.15 2
  58.041 1.67 17
  58.074 0.54 5
  59.050 42.16 421
  60.053 1.30 13
  62.016 0.43 4
  63.024 0.92 9
  65.040 4.04 40
  66.047 3.57 36
  67.055 66.55 665
  67.415 0.20 2
  68.027 0.36 4
  68.062 28.28 283
  69.034 3.54 35
  69.070 5.85 58
  70.042 2.66 27
  70.078 1.91 19
  71.050 4.50 45
  72.058 4.68 47
  73.061 0.21 2
  77.040 0.91 9
  78.046 0.24 2
  79.055 3.35 34
  80.062 0.82 8
  81.034 0.26 3
  81.070 1.04 10
  82.078 12.04 120
  83.050 10.22 102
  83.084 1.99 20
  83.189 0.18 2
  84.057 10.15 101
  85.066 30.18 301
  86.069 1.57 16
  91.055 0.41 4
  93.071 1.43 14
  95.086 0.75 7
  97.065 9.06 90
  98.073 6.84 68
  99.077 0.41 4
  111.081 2.68 27
  112.084 0.21 2
//