ACCESSION: MSBNK-MSSJ-MSJ02100
RECORD_TITLE: (S)-1-((2R,5R)-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-2717A-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$NAME: (S)-1-((2R,5R)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)but-3-en-2-ol
CH$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$LINK: INCHIKEY AIGFNCGWXQJZIU-IWSPIJDZSA-N
CH$LINK: PUBCHEM CID:132534596

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$SPLASH: splash10-006x-0900000000-d52dbf5bedc117a774ff
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  31.018 6.1058 61
  57.034 3.2768 33
  71.049 1.7148 17
  78.057 6.1699 62
  87.043 1.0242 10
  101.06 7.2115 72
  114.069 2.3702 24
  115.077 1.1636 12
  116.084 1.1648 12
  121.076 1.0737 11
  123.079 6.0253 60
  124.084 0.6541 7
  136.086 0.8413 8
  141.091 100 999
  142.095 9.5425 95
  143.097 0.9491 9
  154.098 49.4911 494
  155.103 6.7438 67
  156.106 0.7171 7
  171.104 3.1909 32
  172.112 7.1004 71
  173.118 59.3421 593
  174.121 6.0112 60
  175.124 0.7063 7
//