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MassBank Record: MSBNK-MSSJ-MSJ02049

(2S,3R)-(-)-2,3-Epoxyoctanal; 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-MSJ02049
RECORD_TITLE: (2S,3R)-(-)-2,3-Epoxyoctanal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2022.02.23
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN.
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Osada K, and Amaike M, Tetrahedron: Asymmetry, 26 (2015) 861-867; DOI:10.1016/j.tetasy.2015.06.011
COMMENT: JMS-T100GCV is a reflectron time-of-flight (refTOF) mass spectrometer. Temperatures of the ion-source and GC-transfer line were 200 and 200 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 71.0133.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (2S,3R)-(-)-2,3-Epoxyoctanal
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C8H14O2
CH$EXACT_MASS: 142.09938
CH$SMILES: CCCCC[C@H]1O[C@@H]1C=O
CH$IUPAC: InChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
CH$LINK: CHEMSPIDER 4934671
CH$LINK: INCHIKEY YWFUECKBUFORTA-HTQZYQBOSA-N
CH$LINK: PUBCHEM CID:6429294

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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 190 C
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min.

PK$SPLASH: splash10-00fu-9000000000-eb7010e98aa48c11f0eb
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  26.016 1.7 17
  27.024 26.124 261
  27.066 0.2535 3
  27.098 0.1237 1
  27.995 0.3954 4
  28.031 4.7203 47
  29.003 13.2418 132
  29.039 24.4497 244
  29.083 0.3019 3
  30.01 0.8155 8
  30.043 0.5251 5
  31.019 3.5704 36
  38.016 0.7277 7
  39.024 18.5241 185
  39.075 0.1959 2
  40.031 2.2826 23
  41.003 0.5338 5
  41.039 41.7736 417
  41.092 0.4095 4
  41.325 0.1433 1
  42.011 2.9222 29
  42.046 4.5189 45
  42.074 0.1134 1
  43.019 4.6024 46
  43.055 18.1454 181
  43.108 0.2081 2
  43.148 0.0977 1
  44.026 0.9711 10
  44.058 0.5556 6
  45.034 1.054 11
  50.016 0.4486 4
  51.024 1.0591 11
  52.031 0.4262 4
  53.039 4.1933 42
  54.046 0.8297 8
  55.019 2.3859 24
  55.055 15.5636 155
  55.112 0.1776 2
  56.026 0.3322 3
  56.062 3.1913 32
  57.034 12.5587 125
  57.07 1.8485 18
  58.04 0.7848 8
  59.014 0.8252 8
  59.049 0.1865 2
  60.021 2.1026 21
  65.04 0.5295 5
  67.055 3.3773 34
  68.026 0.2224 2
  68.061 0.4317 4
  68.998 0.4712 5
  69.034 1.3226 13
  69.07 6.8185 68
  70.041 0.4417 4
  70.075 0.5047 5
  71.013 100 999
  71.049 2.4279 24
  71.429 0.2842 3
  71.713 0.1796 2
  72.017 3.1852 32
  72.35 0.1122 1
  73.021 0.4844 5
  77.039 0.2994 3
  79.055 0.3683 4
  81.034 0.2092 2
  81.07 0.5443 5
  82.078 0.2496 2
  83.05 0.406 4
  83.086 0.9097 9
  85.029 0.2078 2
  86.037 0.5389 5
  93.071 0.4232 4
  95.086 3.4091 34
  96.089 0.2594 3
  99.045 0.4334 4
  141.091 0.3917 4
//

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