ACCESSION: MSBNK-MSSJ-MSJ02053
RECORD_TITLE: (2R,3S)-(+)-2,3-epoxyoctanal; 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: Mori K, Osada K, Amaike M. Mammalian blood odorant and chirality: synthesis and sensory evaluation by humans and mice of the racemate and enantiomers of trans-4,5-epoxy-(E)-2-decenal. Tetrahedron: Asymmetry. 2015 August 31;26(15-16):861-67. doi: 10.1016/j.tetasy.2015.06.011
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 KM150204_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 200 C and 200 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 71.0133.

CH$NAME: (2R,3S)-(+)-2,3-epoxyoctanal
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 9979529
CH$LINK: INCHIKEY YWFUECKBUFORTA-YUMQZZPRSA-N
CH$LINK: PUBCHEM CID:11804864

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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$CHROMATOGRAPHY: INJECTION_TEMPERATURE 190 C
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min.

PK$SPLASH: splash10-00fu-9000000000-b648e1faa38c087b9520
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  26.016 1.7143 17
  27.024 26.0928 261
  27.066 0.2572 3
  27.096 0.1155 1
  27.995 0.4288 4
  28.031 4.7798 48
  29.003 13.3834 134
  29.039 24.5712 245
  29.081 0.3012 3
  30.01 0.8142 8
  30.043 0.5459 5
  31.019 3.5964 36
  38.016 0.7318 7
  39.024 18.6191 186
  39.074 0.2152 2
  40.031 2.3044 23
  41.003 0.5432 5
  41.039 41.8701 418
  41.064 0.3089 3
  41.091 0.4162 4
  41.326 0.131 1
  42.011 2.9546 30
  42.046 4.5808 46
  43.019 4.6301 46
  43.055 18.227 182
  43.109 0.2261 2
  43.148 0.1365 1
  44.026 0.9679 10
  44.058 0.586 6
  45.034 1.0455 10
  50.016 0.4524 5
  51.024 1.0573 11
  52.031 0.4599 5
  53.039 4.2466 42
  54.046 0.8261 8
  55.019 2.4447 24
  55.055 15.7208 157
  55.113 0.1876 2
  55.16 0.105 1
  56.026 0.3523 4
  56.062 3.2077 32
  57.034 12.6207 126
  57.07 1.8422 18
  58.005 0.232 2
  58.04 0.7745 8
  59.013 0.8528 9
  59.049 0.1792 2
  60.021 2.1026 21
  65.04 0.5109 5
  67.055 3.3855 34
  68.026 0.2393 2
  68.062 0.4401 4
  68.998 0.4746 5
  69.034 1.3024 13
  69.07 6.8486 68
  70.041 0.4542 5
  70.075 0.5 5
  71.013 100 999
  71.049 2.4859 25
  71.428 0.2799 3
  71.722 0.1799 2
  72.017 3.2263 32
  72.056 0.3011 3
  72.339 0.1099 1
  73.021 0.48 5
  77.039 0.2916 3
  79.055 0.3651 4
  81.07 0.5407 5
  82.078 0.2609 3
  83.05 0.4422 4
  83.086 0.8956 9
  85.029 0.2235 2
  86.037 0.523 5
  93.07 0.4517 5
  95.086 3.3703 34
  96.09 0.2473 2
  99.044 0.4297 4
  141.091 0.3955 4
//