ACCESSION: MSBNK-MSSJ-MSJ00615
RECORD_TITLE: (E)-6,7-Epoxynon-2-enal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.26
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori, Tetrahedron 74 (2018) 1444-1448, DOI: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 5 ppm. Postrun m/z adjustment with known mass was 112.05243.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (E)-6,7-Epoxynon-2-enal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₄O₂
CH$EXACT_MASS: 154.09938
CH$SMILES: CCC1C(O1)CC/C=C/C=O
CH$IUPAC: InChI=1S/C9H14O2/c1-2-8-9(11-8)6-4-3-5-7-10/h3,5,7-9H,2,4,6H2,1H3/b5-3+
CH$LINK: INCHIKEY ZSTYAQLLVODWMQ-HWKANZROSA-N
CH$LINK: PUBCHEM CID:146337199

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 7.6 min.

PK$SPLASH: splash10-069c-9000000000-41caafb2febd73ddd5d4
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  26.016 3.67 37
  27.024 44.40 444
  28.006 4.53 45
  28.031 6.24 62
  29.003 18.54 185
  29.039 39.16 391
  29.083 0.60 6
  30.046 1.19 12
  31.019 27.47 274
  31.990 2.88 29
  38.016 3.76 38
  39.024 61.90 618
  39.074 0.78 8
  40.031 11.33 113
  41.039 100.00 999
  42.011 2.56 26
  42.046 9.39 94
  43.019 15.34 153
  43.055 7.63 76
  44.026 1.66 17
  45.034 1.89 19
  50.016 1.90 19
  51.024 4.39 44
  52.032 2.09 21
  53.040 12.36 123
  54.047 2.38 24
  55.019 9.22 92
  55.055 21.52 215
  56.061 1.87 19
  57.034 15.46 154
  57.071 11.43 114
  58.041 1.63 16
  59.050 44.78 447
  59.114 0.64 6
  60.053 1.68 17
  65.040 7.03 70
  66.047 8.40 84
  67.055 55.41 554
  67.123 0.67 7
  68.027 50.05 500
  68.060 6.96 70
  69.033 7.58 76
  69.070 2.94 29
  70.042 14.62 146
  71.049 6.41 64
  77.040 2.59 26
  78.047 1.69 17
  79.055 5.46 55
  81.034 15.45 154
  81.070 1.76 18
  82.042 8.11 81
  82.078 2.10 21
  83.050 17.39 174
  84.057 4.12 41
  85.066 38.19 382
  86.069 2.35 24
  91.054 1.20 12
  95.050 12.25 122
  96.057 4.87 49
  97.066 16.18 162
  98.072 2.30 23
  110.074 2.62 26
  112.052 3.72 37
  125.096 0.91 9
//