ACCESSION: MSBNK-MSSJ-MSJ02064
RECORD_TITLE: (3S,5R)-Nona-1,8-diene-3,5-diol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.01.09
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 83.04969.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (3S,5R)-Nona-1,8-diene-3,5-diol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₉H₁₆O₂
CH$EXACT_MASS: 156.11503
CH$SMILES: C=CCC[C@@H](O)C[C@H](O)C=C
CH$IUPAC: InChI=1S/C9H16O2/c1-3-5-6-9(11)7-8(10)4-2/h3-4,8-11H,1-2,5-7H2/t8-,9-/m1/s1
CH$LINK: INCHIKEY MFDQNLCCXGCDAB-RKDXNWHRSA-N
CH$LINK: PUBCHEM CID:132534592

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 7.02 min.

PK$SPLASH: splash10-0a4l-9000000000-ec47750cb0305f09c78a
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  26.015 1.7407 17
  27.023 28.8912 289
  27.065 0.3121 3
  28.006 3.0624 31
  28.031 12.5351 125
  29.003 14.6088 146
  29.039 35.6565 356
  29.082 0.4378 4
  29.269 0.146 1
  30.008 0.3808 4
  30.044 0.92 9
  31.018 13.0279 130
  31.055 0.155 2
  31.99 1.5733 16
  38.016 0.7952 8
  39.023 34.8922 349
  39.075 0.3823 4
  39.306 0.1272 1
  40.03 4.0134 40
  41.039 66.2298 662
  41.089 0.6334 6
  41.323 0.1725 2
  41.355 0.1731 2
  42.011 3.2851 33
  42.045 4.2455 42
  42.092 0.134 1
  43.018 33.3537 333
  43.055 2.7033 27
  44.026 6.4536 64
  44.058 0.1799 2
  45.034 7.0823 71
  46.039 0.2747 3
  47.013 2.3737 24
  50.016 0.9613 10
  51.023 2.9749 30
  52.031 1.7004 17
  53.003 0.2844 3
  53.039 15.0244 150
  54.047 83.6127 835
  54.105 0.8104 8
  54.372 0.2052 2
  54.409 0.2391 2
  54.655 0.1432 1
  54.703 0.1318 1
  54.925 0.1368 1
  55.018 24.6645 246
  55.055 82.5214 824
  55.419 0.2448 2
  55.656 0.1663 2
  56.026 22.9885 230
  56.061 11.5896 116
  56.175 0.1403 1
  57.034 100 999
  57.07 5.897 59
  57.407 0.2972 3
  57.669 0.1978 2
  57.943 0.1523 2
  58.041 8.5965 86
  58.074 0.304 3
  59.048 0.8152 8
  61.011 0.5405 5
  63.024 0.3261 3
  65.039 2.7504 27
  66.047 6.5055 65
  67.055 62.3666 623
  67.12 0.6887 7
  67.375 0.1158 1
  67.409 0.1617 2
  67.458 0.1854 2
  67.748 0.1314 1
  68.026 0.5834 6
  68.061 7.9994 80
  69.034 4.0866 41
  69.07 1.8598 19
  70.042 6.7028 67
  71.014 0.986 10
  71.049 6.1723 62
  72.057 4.4808 45
  73.029 0.9611 10
  73.063 0.4494 4
  74.037 1.2266 12
  75.044 0.9103 9
  77.006 0.4028 4
  77.039 2.712 27
  78.047 1.6609 17
  79.055 12.8258 128
  79.126 0.1759 2
  80.062 4.5244 45
  81.034 3.1327 31
  81.07 12.1015 121
  82.041 2.3662 24
  82.078 12.3733 124
  83.05 37.5086 375
  83.451 0.1399 1
  84.057 30.0174 300
  84.463 0.1233 1
  85.064 5.8795 59
  85.136 0.146 1
  86.072 2.1606 22
  87.027 0.2537 3
  91.055 3.0248 30
  92.062 2.3444 23
  93.07 1.2603 13
  94.078 3.8949 39
  95.05 3.9712 40
  95.085 1.2316 12
  96.058 7.6038 76
  97.065 5.0898 51
  98.071 0.5187 5
  99.038 0.5381 5
  99.08 0.1685 2
  101.06 5.0334 50
  102.066 0.4669 5
  105.07 2.2001 22
  106.075 0.2402 2
  107.086 0.4935 5
  109.065 3.0071 30
  110.073 1.46 15
  111.079 0.2404 2
  113.043 0.3442 3
  114.069 0.1458 1
  119.086 0.3254 3
  120.094 0.4669 5
  123.081 1.5621 16
  126.904 0.3595 4
  127.072 0.1889 2
  127.913 0.6168 6
  137.097 0.3606 4
  141.039 0.1801 2
  143.053 0.6135 6
  157.069 0.3571 4
//