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MassBank Record: MSBNK-MSSJ-MSJ00589

(2E,6S,7R)-6,7-Epoxynon-2-enal; GC-EI-TOF; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-MSSJ-MSJ00589
RECORD_TITLE: (2E,6S,7R)-6,7-Epoxynon-2-enal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.20
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 (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 154.09938.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (2E,6S,7R)-6,7-Epoxynon-2-enal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C9H14O2
CH$EXACT_MASS: 154.09938
CH$SMILES: O=C\C=C\CC[C@@H]1O[C@@H]1CC
CH$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+/t8-,9+/m1/s1
CH$LINK: INCHIKEY ZSTYAQLLVODWMQ-ZHBVTVBMSA-N
CH$LINK: PUBCHEM CID:137552805

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$SPLASH: splash10-069c-9000000000-7e6ed9e570687daac91d
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  26.015 3.07 31
  27.023 43.90 439
  27.062 0.46 5
  27.244 0.14 1
  27.281 0.13 1
  28.006 3.38 34
  28.030 5.84 58
  29.002 17.40 174
  29.039 42.60 426
  29.079 0.55 5
  29.144 0.16 2
  29.268 0.15 2
  29.304 0.18 2
  29.486 0.15 2
  29.687 0.13 1
  30.007 0.24 2
  30.044 1.34 13
  31.018 30.11 301
  31.064 0.36 4
  31.989 1.83 18
  32.021 0.40 4
  37.008 0.72 7
  38.015 3.31 33
  39.023 56.66 566
  39.074 0.63 6
  39.145 0.16 2
  39.299 0.19 2
  39.333 0.19 2
  40.030 10.95 109
  41.039 100.00 999
  41.089 1.00 10
  41.321 0.27 3
  41.600 0.19 2
  41.789 0.14 1
  41.808 0.14 1
  41.826 0.14 1
  42.010 2.27 23
  42.045 9.56 96
  43.018 16.07 161
  43.054 7.63 76
  44.025 1.76 18
  44.058 0.32 3
  45.034 1.98 20
  47.013 0.46 5
  50.016 1.50 15
  51.023 3.75 38
  52.031 1.71 17
  53.003 0.60 6
  53.039 11.64 116
  53.092 0.16 2
  54.010 0.27 3
  54.046 2.11 21
  55.018 9.40 94
  55.055 20.73 207
  56.025 0.90 9
  56.061 1.80 18
  57.034 15.82 158
  57.070 10.43 104
  57.176 0.14 1
  58.041 1.67 17
  58.074 0.46 5
  59.050 45.18 451
  59.107 0.54 5
  59.384 0.14 1
  59.409 0.17 2
  60.053 1.51 15
  62.016 0.41 4
  63.023 1.08 11
  64.030 0.27 3
  65.039 6.67 67
  66.011 0.17 2
  66.047 8.16 82
  66.093 0.14 1
  67.055 56.79 567
  67.117 0.65 6
  67.373 0.12 1
  67.418 0.17 2
  67.460 0.21 2
  67.718 0.12 1
  68.026 53.21 532
  68.060 6.41 64
  68.377 0.20 2
  68.719 0.15 1
  69.033 8.01 80
  69.070 2.38 24
  70.042 14.69 147
  70.076 0.46 5
  70.153 0.11 1
  71.013 0.55 5
  71.049 6.65 66
  71.088 0.18 2
  72.056 1.20 12
  73.029 0.93 9
  75.026 0.19 2
  77.039 2.34 23
  78.047 1.27 13
  79.055 4.85 48
  80.061 0.72 7
  81.034 15.87 159
  81.070 1.52 15
  81.160 0.13 1
  82.042 7.62 76
  82.078 2.23 22
  83.050 17.46 174
  83.084 0.58 6
  83.181 0.15 1
  84.021 0.30 3
  84.057 4.34 43
  84.094 0.17 2
  84.134 0.13 1
  85.065 40.52 405
  85.519 0.16 2
  86.037 0.59 6
  86.069 2.44 24
  91.055 0.75 8
  92.061 0.22 2
  93.071 0.66 7
  94.042 0.67 7
  95.050 12.95 129
  96.057 4.74 47
  97.028 0.33 3
  97.065 17.15 171
  97.205 0.13 1
  98.071 2.39 24
  99.045 0.27 3
  99.073 0.18 2
  107.050 0.47 5
  107.086 0.67 7
  108.092 0.17 2
  109.066 0.63 6
  110.073 2.64 26
  111.045 0.67 7
  111.079 0.65 7
  112.053 3.71 37
  113.059 0.62 6
  121.065 0.42 4
  123.080 0.20 2
  125.060 0.74 7
  125.097 0.92 9
  126.068 0.58 6
//

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