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MassBank Record: MSBNK-MSSJ-MSJ00594

(2R,3S)-2,3-Epoxypentanol; GC-CI-TOF; MS; positive; CI; Isobutane 200 V

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

ACCESSION: MSBNK-MSSJ-MSJ00594
RECORD_TITLE: (2R,3S)-2,3-Epoxypentanol; GC-CI-TOF; MS; positive; CI; Isobutane 200 V
DATE: 2021.02.23
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori, Tetrahedron 74 (2018) 1444-1448, ODI:10.1016/j.tet.2018.01.052.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: Chemical ionization (CI) voltage for the reagent gas, isobutane, was 200 V. Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 103.0759.
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:5324177

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-CI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION CI
AC$MASS_SPECTROMETRY: REAGENT_GAS isobutane, 0.1 ml/min
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min

PK$SPLASH: splash10-000i-9100000000-bccb1f7df1c0f969f13a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.054 7.81 78
  69.07 4.96 50
  71.086 1.09 11
  73.065 1.69 17
  81.07 1.41 14
  83.086 1.25 12
  85.065 100 999
  86.069 5.28 53
  87.079 0.96 10
  97.102 0.83 8
  103.076 18.35 183
  104.079 0.93 9
  123.117 0.8 8
//

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