ACCESSION: MSBNK-MSSJ-MSJ00672
RECORD_TITLE: Methyl [(1S)-1,2-Dimethyl-3-methylenecyclopentyl]acetate; 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 151.11229.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Methyl [(1S)-1,2-Dimethyl-3-methylenecyclopentyl]acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₁₈O₂
CH$EXACT_MASS: 182.13068
CH$SMILES: COC(=O)C[C@]1(C)CCC(=C)C1C
CH$IUPAC: InChI=1S/C11H18O2/c1-8-5-6-11(3,9(8)2)7-10(12)13-4/h9H,1,5-7H2,2-4H3/t9?,11-/m0/s1
CH$LINK: INCHIKEY PCOASPYTNKYQGN-UMJHXOGRSA-N

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 7.1 min.

PK$SPLASH: splash10-0a4i-9700000000-fb8d58fc7f1d90040228
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  26.016 0.17 2
  27.024 4.78 48
  27.050 0.08 1
  28.006 7.06 70
  28.031 0.97 10
  29.004 0.51 5
  29.040 3.82 38
  29.091 0.09 1
  31.019 0.46 5
  31.990 2.37 24
  38.016 0.22 2
  39.024 8.10 81
  39.963 0.16 2
  40.032 2.57 26
  41.040 14.89 149
  42.011 0.91 9
  42.046 1.19 12
  43.019 2.19 22
  43.055 2.60 26
  44.026 0.14 1
  44.998 0.16 2
  45.035 0.64 6
  50.016 0.39 4
  51.024 1.75 17
  52.032 1.01 10
  53.040 7.61 76
  54.047 1.25 13
  55.019 0.31 3
  55.055 6.63 66
  56.060 0.44 4
  57.071 0.37 4
  59.014 4.03 40
  59.050 0.62 6
  60.020 0.11 1
  63.024 0.45 4
  65.040 3.08 31
  66.047 0.99 10
  67.055 15.63 156
  68.062 5.16 52
  68.128 0.09 1
  69.035 0.28 3
  69.071 5.41 54
  69.135 0.09 1
  70.074 0.29 3
  71.050 0.55 6
  72.057 0.24 2
  73.066 1.46 15
  74.037 1.10 11
  75.044 0.59 6
  76.036 0.09 1
  77.040 6.23 62
  78.046 1.17 12
  79.055 8.43 84
  80.062 1.33 13
  81.034 0.31 3
  81.071 8.09 81
  82.042 0.66 7
  82.076 1.00 10
  83.050 1.04 10
  83.086 0.14 1
  84.054 0.10 1
  85.066 0.64 6
  86.073 0.19 2
  91.055 8.72 87
  92.061 1.23 12
  93.071 32.01 320
  93.476 0.09 1
  93.541 0.09 1
  94.075 2.75 27
  94.153 0.08 1
  95.050 0.40 4
  95.086 1.63 16
  95.442 0.08 1
  95.496 0.08 1
  96.058 0.22 2
  96.090 0.13 1
  97.066 0.34 3
  98.073 0.15 1
  99.047 0.14 1
  99.081 0.45 5
  103.055 0.33 3
  104.062 0.22 2
  105.071 1.67 17
  106.078 1.04 10
  107.086 11.67 117
  107.234 0.08 1
  108.094 100.00 999
  108.466 0.20 2
  108.606 0.27 3
  109.101 27.55 275
  109.618 0.07 1
  109.653 0.08 1
  109.716 0.08 1
  109.753 0.07 1
  110.105 1.90 19
  111.045 0.15 2
  111.081 0.28 3
  112.053 0.13 1
  112.089 0.08 1
  113.060 0.26 3
  114.068 0.60 6
  115.075 0.15 2
  117.070 0.20 2
  119.085 0.11 1
  121.065 0.26 3
  121.102 0.58 6
  122.110 1.35 13
  123.117 3.09 31
  124.122 0.26 3
  125.061 0.91 9
  125.097 0.52 5
  126.066 0.21 2
  127.075 0.12 1
  135.081 0.86 9
  139.076 0.30 3
  150.104 0.92 9
  151.112 5.59 56
  151.215 0.09 1
  152.116 0.56 6
  153.092 0.35 3
  167.107 0.91 9
  168.110 0.12 1
  182.130 1.01 10
  183.133 0.13 1
//