ACCESSION: MSBNK-MSSJ-MSJ02076
RECORD_TITLE: ((2S,5S)-5-Allyltetrahydrofuran-2-yl)methanol; GC-EI-TOF; MS; POSITIVE; EI; 70 V
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-2630A-2-1_ei.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 250 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 111.08099.

CH$NAME: ((2S,5S)-5-Allyltetrahydrofuran-2-yl)methanol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₈H₁₄O₂
CH$EXACT_MASS: 142.09938
CH$SMILES: C=CC[C@@H]1CC[C@@H](CO)O1
CH$IUPAC: InChI=1S/C8H14O2/c1-2-3-7-4-5-8(6-9)10-7/h2,7-9H,1,3-6H2/t7-,8+/m1/s1
CH$LINK: CHEMSPIDER 61703006
CH$LINK: INCHIKEY SYMLTDCWUUNTQG-SFYZADRCSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$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 6.01 min.

PK$SPLASH: splash10-0a4l-9100000000-45a23fae2298bfee46ee
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  26.016 0.7151 7
  27.023 12.7723 128
  27.065 0.1469 1
  28.006 1.4995 15
  28.031 2.0868 21
  29.003 7.4979 75
  29.039 10.2768 103
  29.083 0.1491 1
  30.01 0.3578 4
  30.043 0.2653 3
  31.018 17.3089 173
  31.064 0.1873 2
  31.99 0.8574 9
  32.023 0.3318 3
  38.016 0.8385 8
  39.024 22.8466 228
  39.074 0.2481 2
  40.031 2.8453 28
  41.039 41.915 419
  41.089 0.4136 4
  42.011 1.5424 15
  42.046 6.2593 63
  43.018 13.2693 133
  43.055 10.4832 105
  44.026 6.4115 64
  44.058 0.4292 4
  45.034 7.7912 78
  50.016 0.6684 7
  51.024 1.8698 19
  52.031 0.9539 10
  53.039 6.8031 68
  54.047 7.9079 79
  55.018 4.5373 45
  55.055 44.4969 445
  56.024 0.3511 4
  56.058 2.009 20
  57.034 100 999
  57.093 0.9636 10
  57.407 0.2832 3
  57.659 0.1785 2
  57.942 0.1325 1
  58.038 3.2987 33
  59.05 4.1661 42
  63.024 0.2963 3
  65.039 3.8546 39
  66.046 1.03 10
  67.055 50.7769 507
  67.422 0.1316 1
  67.457 0.16 2
  68.026 0.6052 6
  68.059 3.1907 32
  69.034 3.3968 34
  69.07 1.8392 18
  70.042 2.1598 22
  71.05 3.1398 31
  72.055 0.2454 2
  73.065 2.4396 24
  77.039 3.3355 33
  78.045 0.4813 5
  79.055 2.1471 21
  80.06 0.2942 3
  81.034 0.5376 5
  81.07 3.0627 31
  82.041 0.305 3
  82.076 0.4049 4
  83.05 11.8532 118
  83.086 3.8671 39
  84.053 0.6957 7
  84.09 0.2641 3
  91.055 3.3533 33
  92.058 0.3131 3
  93.07 19.096 191
  94.074 1.4776 15
  95.05 0.2499 2
  101.06 50.5232 505
  101.254 0.1286 1
  101.511 0.1526 2
  101.556 0.1464 1
  102.064 2.7064 27
  103.064 0.305 3
  111.081 17.1124 171
  112.085 1.3089 13
//