ACCESSION: MSBNK-MSSJ-MSJ02074
RECORD_TITLE: (S)-Octa-1,7-dien-4-ol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.01.13
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$NAME: (S)-Octa-1,7-dien-4-ol
CH$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-/m1/s1
CH$LINK: CHEMSPIDER 61030948
CH$LINK: INCHIKEY CSMNOWAUXWKQLC-MRVPVSSYSA-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 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 4.02 min.

PK$SPLASH: splash10-000f-9000000000-6a4bcf463a737fa4d597
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  26.016 1.1996 12
  27.023 18.8203 188
  28.006 1.9833 20
  28.031 3.8056 38
  29.003 5.7372 57
  29.039 31.344 313
  29.082 0.3552 4
  30.043 0.7825 8
  31.018 8.1761 82
  31.99 1.178 12
  38.016 1.5135 15
  39.024 37.3555 373
  39.075 0.4072 4
  40.03 3.9352 39
  41.039 100 999
  41.09 0.9603 10
  41.325 0.2658 3
  42.011 2.4231 24
  42.045 7.8829 79
  43.018 35.4032 354
  43.055 14.2878 143
  44.026 4.5274 45
  44.058 0.544 5
  45.034 1.1942 12
  50.016 0.9361 9
  51.024 2.5527 26
  52.031 1.0747 11
  53.039 6.6089 66
  54.047 5.1815 52
  55.018 5.7592 58
  55.055 30.5783 305
  55.115 0.3703 4
  56.026 2.727 27
  56.062 5.8239 58
  57.034 8.0982 81
  57.07 27.5464 275
  58.039 0.5009 5
  58.074 1.2139 12
  65.039 3.4045 34
  66.046 1.4668 15
  67.055 70.8276 708
  67.122 0.74 7
  68.058 3.9854 40
  69.034 2.97 30
  70.041 0.8973 9
  71.05 5.4643 55
  77.039 1.1735 12
  79.055 2.1791 22
  80.062 1.1091 11
  82.078 0.641 6
  83.05 5.2006 52
  84.057 4.7111 47
  85.065 51.8779 518
  85.194 0.3303 3
  86.069 2.8107 28
  91.055 0.6515 7
  93.07 1.9425 19
//