ACCESSION: MSBNK-MSSJ-MSJ02070
RECORD_TITLE: (R)-Octa-1,7-dien-4-ol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.01.11
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN.
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Takahashi K, Satoh D, Hayashi M, Takahashi K, Yamaguchi K, Nakamura T, and Koshino H, J. Org, Chem., 2016, 81, 11222-11234; DOI:10.1021/acs.joc.6b02187.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion-source and GC-transfer line were 250 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 85.06534.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (R)-Octa-1,7-dien-4-ol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₈H₁₄O
CH$EXACT_MASS: 126.10447
CH$SMILES: C=CC[C@H](O)CCC=C
CH$IUPAC: InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h3-4,8-9H,1-2,5-7H2/t8-/m0/s1
CH$LINK: CHEMSPIDER 61031190
CH$LINK: INCHIKEY CSMNOWAUXWKQLC-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:12835964

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 He, flow rate 1.5 mL/min
AC$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 4.03 min.

PK$SPLASH: splash10-000f-9000000000-dac546fc459cac67119b
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  26.016 1.1863 12
  27.023 19.4537 194
  28.006 1.9531 20
  28.031 3.4612 35
  29.003 5.6791 57
  29.039 32.2516 322
  29.081 0.3476 3
  30.043 0.6866 7
  31.018 7.9954 80
  31.99 1.2774 13
  38.016 1.5271 15
  39.024 37.4079 374
  39.074 0.4105 4
  40.03 4.0696 41
  41.039 100 999
  41.091 0.9773 10
  41.324 0.2903 3
  42.011 2.4118 24
  42.045 7.6322 76
  43.018 35.7106 357
  43.055 14.3521 143
  44.026 4.6938 47
  44.058 0.5624 6
  45.034 1.1407 11
  50.016 1.0189 10
  51.023 2.486 25
  52.031 1.1936 12
  53.039 6.6477 66
  54.047 5.2941 53
  55.018 5.4309 54
  55.055 30.6621 306
  55.112 0.3418 3
  56.026 2.6381 26
  56.062 5.7444 57
  57.034 8.2671 83
  57.07 27.578 276
  58.04 0.487 5
  58.074 1.1659 12
  65.039 3.4372 34
  66.046 1.4109 14
  67.055 71.0701 710
  68.058 3.9105 39
  69.034 2.8421 28
  70.042 0.9179 9
  71.05 5.3844 54
  77.039 1.2893 13
  78.046 0.4955 5
  79.055 2.1444 21
  80.062 1.0706 11
  82.078 0.6357 6
  83.05 5.0703 51
  84.057 4.6954 47
  85.065 52.2355 522
  85.195 0.3198 3
  86.069 2.8011 28
  91.055 0.6557 7
  93.07 2.0373 20
//