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MassBank Record: MSBNK-MSSJ-MSJ02072

((2R,5R)-5-Allyltetrahydrofuran-2-yl)methanol; GC-EI-TOF; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ02072
RECORD_TITLE: ((2R,5R)-5-Allyltetrahydrofuran-2-yl)methanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.01.13
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN.
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Takahashi K, Satoh D, Hayashi M, Takahashi K, Yamaguchi K, Nakamura T, and Koshino H, J. Org, Chem., 2016, 81, 11222-11234; DOI:10.1021/acs.joc.6b02187.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion-source and GC-transfer line were 250 and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 111.08099.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: ((2R,5R)-5-Allyltetrahydrofuran-2-yl)methanol
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C8H14O2
CH$EXACT_MASS: 142.09938
CH$SMILES: OC[C@H]1CC[C@H](CC=C)O1
CH$IUPAC: InChI=1S/C8H14O2/c1-2-3-7-4-5-8(6-9)10-7/h2,7-9H,1,3-6H2/t7-,8+/m0/s1
CH$LINK: CHEMSPIDER 30905983
CH$LINK: INCHIKEY SYMLTDCWUUNTQG-JGVFFNPUSA-N
CH$LINK: PUBCHEM CID:44248967

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$SPLASH: splash10-0a4i-9100000000-f979e03a86be810d843e
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  26.015 0.6352 6
  27.023 12.004 120
  27.064 0.1406 1
  28.006 6.0836 61
  28.031 1.9538 20
  29.002 7.2047 72
  29.039 9.4284 94
  29.082 0.1433 1
  30.009 0.327 3
  30.043 0.2549 3
  31.018 16.2596 162
  31.065 0.1778 2
  31.99 0.6637 7
  32.023 0.2612 3
  38.015 0.7442 7
  39.023 22.3402 223
  39.07 0.2216 2
  39.111 0.1412 1
  40.03 2.8311 28
  41.039 41.1593 411
  41.09 0.4167 4
  42.01 1.4485 14
  42.046 6.2768 63
  43.018 12.9111 129
  43.055 9.9525 99
  44.026 6.1693 62
  44.058 0.4208 4
  45.034 7.2008 72
  50.016 0.5986 6
  51.023 1.8825 19
  52.031 1.0118 10
  53.039 7.1319 71
  54.047 7.9263 79
  55.018 4.745 47
  55.055 45.3677 453
  55.378 0.1238 1
  56.024 0.3726 4
  56.058 2.1601 22
  57.034 100 999
  57.095 1.0183 10
  57.406 0.2897 3
  57.66 0.1871 2
  57.938 0.1385 1
  58.037 3.5113 35
  59.049 4.3021 43
  61.029 0.2309 2
  63.023 0.2419 2
  65.039 3.9479 39
  66.046 1.0575 11
  67.054 54.0525 540
  67.214 0.1247 1
  67.412 0.1354 1
  67.46 0.1506 2
  68.027 0.6365 6
  68.059 3.6163 36
  69.034 3.7886 38
  69.07 2.0919 21
  70.041 2.2997 23
  71.049 3.4761 35
  72.055 0.2911 3
  73.065 2.7469 27
  77.039 3.6285 36
  78.045 0.4836 5
  79.055 2.3367 23
  80.061 0.3192 3
  81.034 0.6503 6
  81.07 3.3834 34
  82.041 0.3675 4
  82.076 0.3949 4
  83.049 13.8658 139
  83.086 4.3339 43
  84.053 0.7742 8
  84.09 0.305 3
  91.055 3.8266 38
  91.325 0.1313 1
  92.059 0.32 3
  93.07 22.9038 229
  94.074 1.6792 17
  95.05 0.2491 2
  101.06 63.5419 635
  101.255 0.1572 2
  101.508 0.17 2
  101.558 0.1688 2
  101.909 0.1302 1
  102.064 3.3981 34
  103.065 0.3485 3
  111.081 22.1202 221
  111.23 0.1462 1
  112.084 1.7206 17
//

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