ACCESSION: MSBNK-MSSJ-MSJ02083
RECORD_TITLE: rac-(2R,5R)-2-((S)-2-acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran; 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-2697A-2-1-1_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 256.13107.

CH$NAME: rac-(2R,5R)-2-((S)-2-acetoxybut-3-en-1-yl)-5-(acetoxymethyl)tetrahydrofuran
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₃H₂₀O₅
CH$EXACT_MASS: 256.13108
CH$SMILES: C=C[C@H](C[C@H]1CC[C@H](COC(C)=O)O1)OC(C)=O
CH$IUPAC: InChI=1S/C13H20O5/c1-4-11(17-10(3)15)7-12-5-6-13(18-12)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12-,13-/m1/s1
CH$LINK: INCHIKEY BHJOFACGIMYBAP-JHJVBQTASA-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 9.02 min.

PK$SPLASH: splash10-001i-1910000000-b1bbf09a06bb324f3285
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  30.011 3.3992 34
  43.019 34.2773 342
  73.03 3.3026 33
  99.044 2.3296 23
  123.081 0.9803 10
  136.087 7.5171 75
  137.093 1.5344 15
  143.071 11.1069 111
  144.075 1.0489 10
  152.081 2.383 24
  154.097 1.3755 14
  178.097 1.5478 15
  183.102 100 999
  183.288 0.746 7
  184.105 11.4246 114
  185.105 1.7122 17
  195.102 0.6884 7
  196.109 45.8281 458
  197.113 7.6737 77
  198.114 1.0677 11
  213.109 2.1257 21
  214.117 5.5092 55
  215.118 0.8965 9
  238.118 3.1725 32
  255.122 3.2971 33
  256.131 13.9406 139
  257.137 12.9253 129
  258.142 1.7373 17
//