ACCESSION: MSBNK-MSSJ-MSJ02058
RECORD_TITLE: (3S)-3-((tert-Butyldimethylsilyl)oxy)nona-1,8-dien-5-ol; GC-FI-TOF; MS; POSITIVE; FI; 10 kV
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_fi.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 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-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$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 8.65 min.

PK$SPLASH: splash10-03di-0090000000-7ddff671bd13bf31c743
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.072 1.3781 14
  58.079 0.1243 1
  115.095 0.3937 4
  121.099 0.2876 3
  131.052 0.224 2
  132.098 0.1222 1
  159.086 0.3488 3
  169.106 0.1311 1
  171.121 0.3409 3
  213.131 100 999
  213.655 0.1949 2
  213.858 0.2683 3
  214.134 16.328 163
  214.894 0.1842 2
  215.131 4.8265 48
  215.248 0.1188 1
  215.4 0.1465 1
  215.912 0.1048 1
  215.994 0.0741 1
  216.041 0.0857 1
  216.134 0.5127 5
  217.13 0.1052 1
  270.204 0.1177 1
  271.208 1.9122 19
  272.211 0.3711 4
  273.208 0.1185 1
//