ACCESSION: MSBNK-MSSJ-MSJ00678
RECORD_TITLE: 2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]acetaldehyde; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.28
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 and Jun Tabata, Tetrahedron 73 (2017) 6530-6541, DOI:10.1016/j.tet.2017.09.046.
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 108.0939.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]acetaldehyde
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₆O
CH$EXACT_MASS: 152.12012
CH$SMILES: C[C@H]1C(=C)CC[C@@]1(C)CC=O
CH$IUPAC: InChI=1S/C10H16O/c1-8-4-5-10(3,6-7-11)9(8)2/h7,9H,1,4-6H2,2-3H3/t9-,10-/m0/s1
CH$LINK: INCHIKEY GYJXBEFJPRKJOV-UWVGGRQHSA-N
CH$LINK: PUBCHEM CID:132546705

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 6.42 min.

PK$SPLASH: splash10-0a4l-9300000000-9fc4b5ba5fc3350d3caf
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  26.016 0.51 5
  27.024 13.73 137
  27.063 0.15 2
  28.006 3.22 32
  28.031 2.21 22
  29.003 4.82 48
  29.040 8.82 88
  29.083 0.13 1
  31.019 0.33 3
  31.990 1.12 11
  38.016 0.70 7
  39.024 22.10 221
  40.031 6.26 63
  41.039 39.13 391
  42.011 0.38 4
  42.046 2.96 30
  43.019 2.58 26
  43.055 6.15 61
  44.027 0.45 4
  50.016 1.29 13
  51.024 4.78 48
  52.032 2.28 23
  53.040 17.91 179
  54.047 3.09 31
  55.019 0.47 5
  55.055 16.86 168
  55.112 0.18 2
  56.061 1.72 17
  57.034 0.47 5
  57.071 1.07 11
  62.016 0.27 3
  63.024 1.22 12
  64.031 0.28 3
  65.040 6.39 64
  66.047 2.12 21
  67.055 38.94 389
  68.062 10.20 102
  69.034 1.21 12
  69.071 13.44 134
  69.133 0.16 2
  70.042 0.75 8
  70.075 0.95 9
  71.050 1.56 16
  77.040 12.57 126
  77.106 0.15 1
  78.046 2.29 23
  79.055 15.31 153
  80.062 2.84 28
  81.035 0.71 7
  81.071 14.85 148
  82.042 2.36 24
  82.078 6.29 63
  83.050 2.86 29
  83.086 1.75 17
  84.057 1.49 15
  85.065 0.41 4
  91.055 15.36 153
  92.061 2.91 29
  93.071 60.84 608
  93.259 0.14 1
  93.497 0.14 1
  93.548 0.17 2
  93.873 0.12 1
  94.076 7.03 70
  94.154 0.13 1
  95.050 2.96 30
  95.086 14.01 140
  95.498 0.11 1
  96.057 1.03 10
  96.090 1.18 12
  97.065 1.02 10
  98.073 0.38 4
  103.055 0.57 6
  105.071 3.66 37
  106.078 2.65 27
  107.086 9.45 94
  107.165 0.12 1
  108.094 100.00 999
  108.608 0.27 3
  109.065 3.20 32
  109.100 25.74 257
  110.072 0.92 9
  110.107 4.03 40
  111.081 0.57 6
  117.071 0.41 4
  119.086 5.51 55
  120.090 0.55 5
  121.102 2.09 21
  122.105 0.23 2
  123.081 1.38 14
  123.117 1.63 16
  124.087 0.25 2
  124.122 0.22 2
  134.109 2.05 20
  137.097 2.34 23
  152.120 0.33 3
//