ACCESSION: MSBNK-MSSJ-MSJ02098
RECORD_TITLE: (S)-1-((2S,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-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-2716A-1_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 173.11777.

CH$NAME: (S)-1-((2S,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₉H₁₆O₃
CH$EXACT_MASS: 172.10995
CH$SMILES: C=C[C@@H](O)C[C@@H]1CC[C@@H](CO)O1
CH$IUPAC: InChI=1S/C9H16O3/c1-2-7(11)5-8-3-4-9(6-10)12-8/h2,7-11H,1,3-6H2/t7-,8+,9+/m1/s1
CH$LINK: INCHIKEY AIGFNCGWXQJZIU-VGMNWLOBSA-N
CH$LINK: PUBCHEM CID:132534597

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 7.88 min.

PK$SPLASH: splash10-006x-0900000000-23bacc26adfdfc96ce10
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  31.019 5.7141 57
  57.034 2.9071 29
  71.05 1.9937 20
  78.058 7.311 73
  87.044 1.0334 10
  101.06 11.2873 113
  114.068 1.3599 14
  116.084 2.7552 28
  123.079 3.5639 36
  141.091 100 999
  142.095 9.9841 100
  143.097 1.0202 10
  154.099 28.9435 289
  155.103 4.5048 45
  171.104 4.2277 42
  172.112 18.4013 184
  173.118 77.2384 772
  174.121 7.7421 77
  175.123 1.0444 10
//