ACCESSION: MSBNK-MSSJ-MSJ02078
RECORD_TITLE: rac-(3R,5S)-Nona-1,8-diene-3,5-diol; GC-EI-TOF; MS; POSITIVE; EI; 70 V
DATE: 2023.03.27
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: S. Takahashi, D. Satoh, M. Hayashi, K. Takahashi, K. Yamaguchi, T. Nakamura, H. Koshino. Total Synthesis of the Proposed Structure for Aromin and Its Structural Revision. J. Org. Chem. 2016, 81, 22, 11222-11234. doi: 10.1021/acs.joc.6b02187
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was ST-2691A-1_ei.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 250 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 83.04969.

CH$NAME: rac-(3R,5S)-Nona-1,8-diene-3,5-diol
CH$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-/m0/s1
CH$LINK: INCHIKEY MFDQNLCCXGCDAB-IUCAKERBSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$SPLASH: splash10-0a6r-9000000000-840ae606e03f8007fde2
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  26.016 1.4457 14
  27.023 25.9507 259
  27.065 0.2795 3
  28.006 81.6767 816
  28.031 11.7114 117
  28.237 0.219 2
  28.268 0.2586 3
  28.45 0.1904 2
  29.003 14.5624 145
  29.039 32.7828 328
  29.277 0.1586 2
  30.009 0.354 4
  30.044 0.9358 9
  31.018 12.2291 122
  31.99 1.3812 14
  35.978 0.3261 3
  38.016 0.7375 7
  39.024 33.3283 333
  39.112 0.2211 2
  39.962 1.7273 17
  40.031 3.5974 36
  41.039 63.187 631
  41.091 0.6323 6
  41.321 0.1645 2
  42.011 3.1374 31
  42.045 3.9659 40
  43.018 31.6742 316
  43.055 2.7168 27
  44.026 6.2952 63
  44.98 0.3891 4
  45.034 6.867 69
  46.038 0.2747 3
  47.013 2.4314 24
  50.016 0.8504 8
  51.024 2.6642 27
  52.031 1.657 17
  53.039 14.4904 145
  53.101 0.1975 2
  54.047 84.2519 842
  54.107 0.8763 9
  54.192 0.2002 2
  54.367 0.2012 2
  54.413 0.2325 2
  55.018 24.3756 244
  55.055 81.919 818
  55.387 0.2384 2
  55.421 0.2394 2
  55.673 0.1801 2
  56.026 23.1072 231
  56.062 11.467 115
  57.034 100 999
  57.07 5.8431 58
  57.408 0.2739 3
  57.664 0.2077 2
  58.041 8.7214 87
  58.073 0.3342 3
  59.047 0.7663 8
  61.011 0.8381 8
  63.024 0.3062 3
  65.039 2.6817 27
  66.047 6.8348 68
  67.055 63.4548 634
  67.398 0.1582 2
  67.428 0.1733 2
  67.46 0.1745 2
  68.026 0.5707 6
  68.061 8.2204 82
  68.102 0.1816 2
  69.034 4.2882 43
  69.07 1.9503 19
  70.042 7.1152 71
  71.013 1.0251 10
  71.049 6.5321 65
  72.057 4.9722 50
  73.029 0.9677 10
  73.063 0.5269 5
  74.037 1.2518 13
  75.044 1.0614 11
  77.006 0.6446 6
  77.039 2.7846 28
  78.047 1.6683 17
  79.055 13.0906 131
  79.127 0.1993 2
  80.062 4.6242 46
  81.034 3.414 34
  81.07 12.6105 126
  81.135 0.1826 2
  82.042 2.5592 26
  82.078 13.6751 137
  83.05 40.1318 401
  84.057 32.8905 329
  85.064 6.2662 63
  86.073 2.3492 23
  87.027 0.343 3
  91.055 3.1119 31
  92.062 2.5552 26
  93.07 1.2689 13
  94.078 4.2166 42
  95.05 4.3099 43
  95.085 1.2892 13
  96.057 8.3415 83
  97.065 5.6644 57
  98.07 0.5955 6
  99.036 0.7018 7
  101.06 5.6851 57
  102.066 0.5264 5
  105.071 2.3151 23
  107.087 0.5469 5
  109.065 3.1996 32
  110.073 1.5939 16
  111.078 0.2565 3
  113.043 0.521 5
  119.086 0.3803 4
  120.093 0.5279 5
  123.082 1.8246 18
  127.072 0.2215 2
  137.097 0.3845 4
  141.038 0.2937 3
  143.053 0.8406 8
  157.07 0.6548 7
//