MassBank MassBank Search Contents Download

MassBank Record: MSBNK-MSSJ-MSJ00648

(1R)-2-Methylcyclopent-2-en-1-yl acetate; 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-MSJ00648
RECORD_TITLE: (1R)-2-Methylcyclopent-2-en-1-yl 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 97.0653.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (1R)-2-Methylcyclopent-2-en-1-yl acetate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C8H12O2
CH$EXACT_MASS: 140.08373
CH$SMILES: CC1=CCC[C@H]1OC(=O)C
CH$IUPAC: InChI=1S/C8H12O2/c1-6-4-3-5-8(6)10-7(2)9/h4,8H,3,5H2,1-2H3/t8-/m1/s1
CH$LINK: CHEMSPIDER 9226898
CH$LINK: INCHIKEY NSKPZYVFBWKOBL-MRVPVSSYSA-N
CH$LINK: PUBCHEM CID:11051736

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 4.95 min.

PK$SPLASH: splash10-003r-9000000000-b36aaa52b155e0f933d7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  26.016 0.9 9
  27.024 10.35 103
  28.006 1.36 14
  28.031 1.67 17
  29.003 1.4 14
  29.039 2.46 25
  31.018 0.33 3
  31.99 0.88 9
  37.008 0.4 4
  38.016 1.38 14
  39.024 17.62 176
  39.074 0.22 2
  40.031 3.05 30
  41.039 17.98 180
  41.092 0.21 2
  42.011 1.68 17
  42.046 1.48 15
  43.019 58.2 581
  43.055 0.72 7
  43.309 0.16 2
  44.023 1.35 13
  44.998 0.85 8
  45.034 0.21 2
  50.016 2.54 25
  51.024 5.3 53
  52.031 3.89 39
  53.039 12.09 121
  53.099 0.14 1
  54.046 1.85 18
  55.018 1.33 13
  55.055 4.76 48
  56.026 0.77 8
  56.061 0.47 5
  57.035 0.62 6
  60.022 0.27 3
  62.016 0.44 4
  63.024 1.29 13
  65.039 4.28 43
  66.047 2.43 24
  67.055 3.1 31
  68.062 0.84 8
  69.034 1.34 13
  69.07 3.45 34
  70.042 1.73 17
  70.075 0.33 3
  71.049 0.28 3
  77.039 10.85 108
  78.046 2.33 23
  79.055 73.22 732
  79.188 0.92 9
  79.335 0.21 2
  79.494 0.2 2
  79.796 0.15 2
  80.062 100 999
  80.505 0.32 3
  80.799 0.22 2
  81.035 0.51 5
  81.07 37.13 371
  81.482 0.22 2
  81.811 0.17 2
  82.042 0.33 3
  82.074 2.24 22
  82.143 0.15 2
  83.05 17.04 170
  84.053 1.02 10
  95.049 0.65 6
  96.057 0.67 7
  97.065 12.54 125
  98.073 5.38 54
  99.077 0.32 3
  140.083 0.32 3
//

system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo