ACCESSION: MSBNK-MSSJ-MSJ02091
RECORD_TITLE: rac-(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-2709A-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$NAME: rac-(S)-1-((2S,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol
CH$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 7.84 min.

PK$SPLASH: splash10-006x-0900000000-4dae27fc1a2f82e286c0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  29.002 0.6581 7
  31.019 7.4741 75
  56.026 1.1233 11
  57.034 4.3553 44
  71.049 1.8166 18
  78.057 4.7285 47
  78.559 0.5564 6
  87.044 1.3115 13
  101.061 7.839 78
  114.068 1.4277 14
  115.075 0.9559 10
  116.084 1.2142 12
  117.052 0.5787 6
  119.073 0.5231 5
  123.079 4.2771 43
  136.087 0.634 6
  141.091 100 999
  142.095 10.0251 100
  143.097 1.0337 10
  154.098 33.2524 332
  155.104 4.7662 48
  171.103 3.4068 34
  172.111 5.4931 55
  173.118 56.3767 563
  173.307 0.5197 5
  174.121 5.7125 57
  175.124 0.6797 7
//