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MassBank Record: MSBNK-MSSJ-MSJ00680

(-)-2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethyl camphanate; GC-EI-TOF; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00680
RECORD_TITLE: (-)-2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethyl camphanate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.27
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Jun Tabata, Tetrahedron 73 (2017) 6530-6541, DOI:10.1016/j.tet.2017.09.046.
COMMENT: The configuration of two chiral centers of the sample was not determined.
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 136.1252.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (-)-2-[(1S,2S)-1,2-Dimethyl-3-methylenecyclopentyl]ethyl camphanate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C20H30O4
CH$EXACT_MASS: 334.21441
CH$SMILES: C=C1CC[C@@](C)(CCOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1C
CH$IUPAC: InChI=1S/C20H30O4/c1-13-7-8-18(5,14(13)2)11-12-23-16(22)20-10-9-19(6,15(21)24-20)17(20,3)4/h14H,1,7-12H2,2-6H3/t14-,18-,19?,20?/m0/s1
CH$LINK: INCHIKEY XRLKCLCRQPKRSA-RSAJEKCLSA-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 11.44 min.

PK$SPLASH: splash10-0a4i-7900000000-2b0c559b6d2da8f97856
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  27.024 3.12 31
  28.006 3.39 34
  28.032 0.80 8
  29.004 0.13 1
  29.040 5.04 50
  29.083 0.07 1
  30.043 0.12 1
  31.019 0.14 1
  31.990 1.12 11
  39.024 5.41 54
  39.074 0.07 1
  40.032 2.36 24
  41.040 31.15 311
  41.165 0.07 1
  41.321 0.07 1
  41.355 0.09 1
  41.563 0.06 1
  41.596 0.06 1
  42.011 0.23 2
  42.046 2.09 21
  43.019 3.60 36
  43.055 9.05 90
  43.990 0.12 1
  44.023 0.10 1
  44.059 0.31 3
  45.034 0.16 2
  50.017 0.11 1
  51.024 0.70 7
  52.032 0.56 6
  53.040 8.82 88
  54.047 2.04 20
  55.019 0.66 7
  55.055 29.31 293
  55.394 0.08 1
  55.423 0.08 1
  55.643 0.05 1
  55.670 0.06 1
  56.026 0.11 1
  56.060 1.56 16
  57.035 0.19 2
  57.071 1.68 17
  59.050 0.15 1
  63.024 0.12 1
  65.040 2.88 29
  66.047 1.24 12
  67.019 0.15 1
  67.055 24.05 240
  67.413 0.06 1
  67.462 0.06 1
  68.063 9.73 97
  69.035 1.67 17
  69.071 12.45 124
  69.190 0.06 1
  70.042 0.49 5
  70.075 0.88 9
  71.050 0.22 2
  71.086 0.11 1
  73.030 0.27 3
  77.040 6.67 67
  78.046 1.48 15
  79.055 17.51 175
  79.339 0.05 1
  79.479 0.06 1
  80.062 6.48 65
  81.034 0.12 1
  81.071 15.88 159
  81.477 0.06 1
  81.515 0.06 1
  82.043 0.31 3
  82.078 6.52 65
  83.050 0.46 5
  83.087 26.82 268
  83.536 0.09 1
  83.839 0.07 1
  84.057 0.11 1
  84.090 1.72 17
  85.066 0.24 2
  87.045 0.11 1
  91.056 9.05 90
  91.331 0.06 1
  92.062 2.38 24
  93.071 31.04 310
  93.504 0.08 1
  93.547 0.08 1
  93.870 0.06 1
  94.078 12.05 120
  95.086 13.22 132
  95.277 0.06 1
  95.532 0.05 1
  96.058 0.27 3
  96.093 2.59 26
  97.066 2.77 28
  97.102 4.50 45
  98.071 0.26 3
  98.106 0.35 4
  99.045 0.09 1
  103.056 0.30 3
  104.063 0.15 2
  105.071 3.47 35
  106.078 2.64 26
  107.086 59.34 593
  107.457 0.13 1
  107.596 0.18 2
  108.094 100 999
  108.365 0.07 1
  108.435 0.06 1
  108.467 0.19 2
  108.608 0.25 2
  109.102 94.25 942
  109.374 0.10 1
  109.442 0.07 1
  109.476 0.19 2
  109.619 0.21 2
  110.106 9.93 99
  110.263 0.08 1
  111.045 0.14 1
  111.082 0.89 9
  112.053 0.16 2
  112.087 0.10 1
  115.055 0.09 1
  117.071 0.24 2
  119.050 0.36 4
  119.086 0.92 9
  120.094 1.16 12
  121.102 38.05 380
  121.648 0.11 1
  122.106 3.97 40
  122.416 0.05 1
  123.081 0.58 6
  123.117 1.06 11
  124.089 1.08 11
  125.097 6.07 61
  126.101 0.58 6
  127.040 0.35 4
  130.089 0.12 1
  133.067 0.10 1
  133.102 0.15 2
  134.074 0.95 10
  134.109 0.59 6
  135.118 8.11 81
  136.125 28.68 287
  136.637 0.08 1
  136.705 0.08 1
  137.097 3.43 34
  137.132 9.11 91
  137.547 0.06 1
  137.600 0.07 1
  138.101 0.42 4
  138.136 0.83 8
  139.077 0.78 8
  140.083 0.13 1
  143.107 0.09 1
  147.118 0.19 2
  151.076 0.45 4
  152.084 2.62 26
  153.092 7.08 71
  154.097 1.03 10
  155.107 0.61 6
  164.083 1.77 18
  165.087 0.26 3
  166.097 0.08 1
  167.072 0.08 1
  169.087 0.16 2
  170.094 0.82 8
  171.099 0.14 1
  181.086 1.72 17
  182.094 1.64 16
  183.099 0.25 2
  199.097 0.55 5
  221.155 0.13 1
  247.206 0.21 2
  260.214 0.92 9
  261.218 0.20 2
  267.158 0.23 2
  334.212 0.09 1
//

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