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MassBank Record: MSBNK-MSSJ-MSJ00593

(2R,3S)-2,3-Epoxypentanol; 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-MSJ00593
RECORD_TITLE: (2R,3S)-2,3-Epoxypentanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.25
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Tetrahedron 74 (2018) 1444-1448, ODI:10.1016/j.tet.2018.01.052.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion source and GC-transfer line were 200 C and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 10 ppm. Postrun m/z adjustment with known mass was 207.0330.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (2R,3S)-2,3-Epoxypentanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C5H10O2
CH$EXACT_MASS: 102.06808
CH$SMILES: CC[C@H]1[C@H](O1)CO
CH$IUPAC: InChI=1S/C5H10O2/c1-2-4-5(3-6)7-4/h4-6H,2-3H2,1H3/t4-,5+/m0/s1
CH$LINK: CHEMSPIDER 4481715
CH$LINK: INCHIKEY XEVKRTIYWSUXHP-CRCLSJGQSA-N
CH$LINK: PUBCHEM CID:53241777

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 Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 3.19 min.

PK$SPLASH: splash10-0536-9000000000-2371a7e01541b974b3c3
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  25.008 0.17 2
  26.016 4.22 42
  26.056 0.07 1
  27.024 32.41 324
  27.125 0.08 1
  27.258 0.09 1
  27.280 0.11 1
  27.435 0.06 1
  27.461 0.07 1
  28.006 0.93 9
  28.031 4.89 49
  29.003 17.53 175
  29.039 14.09 141
  29.271 0.10 1
  29.448 0.06 1
  29.489 0.06 1
  30.010 1.05 11
  30.047 1.46 15
  31.019 65.77 657
  31.294 0.18 2
  31.332 0.07 1
  31.483 0.12 1
  31.691 0.08 1
  31.874 0.06 1
  31.901 0.08 1
  31.919 0.07 1
  31.990 0.56 6
  32.026 2.71 27
  32.070 0.06 1
  32.107 0.06 1
  33.034 0.21 2
  35.977 0.23 2
  37.008 0.90 9
  38.016 2.57 26
  39.024 22.59 226
  39.331 0.09 1
  39.548 0.06 1
  40.031 6.37 64
  41.003 0.40 4
  41.039 55.36 553
  41.355 0.16 2
  41.561 0.10 1
  41.810 0.08 1
  42.011 4.62 46
  42.047 12.03 120
  42.317 0.09 1
  42.365 0.07 1
  42.550 0.06 1
  42.577 0.06 1
  43.019 39.14 391
  43.055 8.07 81
  43.343 0.14 1
  43.563 0.09 1
  43.810 0.07 1
  44.026 33.77 337
  44.319 0.12 1
  44.571 0.09 1
  44.784 0.06 1
  44.829 0.07 1
  45.034 9.12 91
  45.304 0.07 1
  45.332 0.06 1
  46.036 0.22 2
  47.013 0.13 1
  50.016 0.66 7
  51.024 0.73 7
  52.031 0.22 2
  53.003 0.33 3
  53.039 1.67 17
  54.011 0.13 1
  54.046 0.40 4
  55.019 2.98 30
  55.055 3.14 31
  56.025 0.31 3
  56.062 0.50 5
  57.034 16.47 165
  57.070 0.62 6
  58.042 4.92 49
  59.014 0.26 3
  59.050 100.00 999
  59.325 0.23 2
  59.429 0.28 3
  59.691 0.17 2
  60.021 3.48 35
  60.053 3.23 32
  60.263 0.10 1
  60.555 0.08 1
  61.029 3.26 33
  61.133 0.06 1
  62.024 0.10 1
  63.024 0.11 1
  65.039 0.13 1
  67.055 0.69 7
  68.061 0.15 1
  68.997 0.10 1
  69.034 1.29 13
  70.041 0.20 2
  71.013 0.88 9
  71.050 0.92 9
  72.057 0.13 1
  73.029 0.26 3
  83.050 0.35 4
  84.057 0.18 2
  85.065 0.44 4
//

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