ACCESSION: MSBNK-MSSJ-MSJ02060
RECORD_TITLE: (3S)-3-((tert-Butyldimethylsilyl)oxy)nona-1,8-dien-5-ol; 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-2571A-1_i2_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 213.13108.

CH$NAME: (3S)-3-((tert-Butyldimethylsilyl)oxy)nona-1,8-dien-5-ol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₃₀O₂Si
CH$EXACT_MASS: 270.20151
CH$SMILES: C=CCCC(O)C[C@@H](C=C)O[Si](C)(C)C(C)(C)C
CH$IUPAC: InChI=1S/C15H30O2Si/c1-8-10-11-13(16)12-14(9-2)17-18(6,7)15(3,4)5/h8-9,13-14,16H,1-2,10-12H2,3-7H3/t13?,14-/m1/s1
CH$LINK: INCHIKEY VECYSNFSSMAJCN-ARLHGKGLSA-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 8.66 min.

PK$SPLASH: splash10-0059-9400000000-3a6c94fd2c9d4a04d2be
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  18.01 0.4357 4
  27.023 1.3588 14
  28.005 3.4375 34
  28.031 0.512 5
  29.002 0.2994 3
  29.038 4.6073 46
  31.018 0.4334 4
  39.023 2.8249 28
  40.03 0.3265 3
  41.038 10.4175 104
  42.044 0.5341 5
  43.0 1.0441 10
  43.018 1.1889 12
  43.054 0.9851 10
  44.006 0.2133 2
  44.025 0.2422 2
  44.979 2.6181 26
  45.015 1.4297 14
  46.995 3.5387 35
  53.038 1.6637 17
  54.046 2.2715 23
  55.018 1.0003 10
  55.054 9.0438 90
  56.025 0.3385 3
  56.061 1.2195 12
  57.033 0.7824 8
  57.07 5.3366 53
  58.023 1.255 13
  58.074 0.248 2
  58.995 0.3307 3
  59.031 6.4855 65
  60.002 0.7179 7
  60.031 0.437 4
  61.01 2.3387 23
  65.038 0.7043 7
  66.046 0.6223 6
  67.054 27.3123 273
  67.168 0.1467 1
  68.058 1.5117 15
  69.033 0.2103 2
  69.069 0.3647 4
  71.031 0.3219 3
  72.038 0.333 3
  73.046 28.5277 285
  74.018 1.0505 10
  74.047 2.1566 22
  75.026 100 999
  75.453 0.2647 3
  75.744 0.1799 2
  76.026 6.6293 66
  77.023 3.6044 36
  78.006 0.17 2
  78.044 0.3064 3
  79.054 15.6742 157
  80.058 1.2979 13
  81.033 0.2162 2
  81.069 1.2798 13
  83.049 3.1214 31
  84.056 1.1127 11
  85.01 0.4314 4
  85.047 1.2261 12
  87.026 0.5291 5
  91.054 1.4661 15
  92.06 0.2308 2
  93.069 10.3441 103
  94.074 0.898 9
  95.04 0.1518 2
  95.084 0.444 4
  97.01 0.2815 3
  97.049 0.2614 3
  98.018 0.4203 4
  99.026 5.2658 53
  100.028 0.5613 6
  100.067 0.1863 2
  101.041 4.8536 48
  102.043 0.4561 5
  103.03 0.2957 3
  105.036 1.6477 16
  111.026 0.6799 7
  113.041 2.3403 23
  114.047 0.6813 7
  115.056 2.0478 20
  115.093 2.6256 26
  116.029 0.2618 3
  116.094 0.2953 3
  117.072 0.7835 8
  119.085 0.5447 5
  121.101 3.707 37
  122.104 0.35 3
  125.041 0.2311 2
  127.057 0.8419 8
  128.063 0.3798 4
  129.072 0.5261 5
  131.052 79.3685 793
  131.62 0.2232 2
  132.053 7.9398 79
  132.407 0.114 1
  132.478 0.1162 1
  133.05 2.8802 29
  133.103 0.6956 7
  134.054 0.1763 2
  139.095 0.1596 2
  141.073 0.8055 8
  145.067 1.1264 11
  153.073 0.206 2
  157.067 1.0256 10
  159.083 4.0927 41
  160.086 0.4908 5
  161.086 0.2009 2
  167.089 0.1811 2
  171.12 13.0537 130
  172.122 1.8495 18
  173.103 1.4382 14
  174.104 0.2025 2
  183.12 0.2487 2
  195.12 0.7664 8
  213.131 1.7196 17
  214.134 0.2873 3
  215.145 0.3695 4
//