ACCESSION: MSBNK-MSSJ-MSJ00570
RECORD_TITLE: (R)-Citronellyl pivalate; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.20
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 and Kazuaki Akasaka, Tetrahedron 71 (2015) 4102-4115, DOI:10.1016/j.tet.2015.04.107.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 240.20893.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (R)-Citronellyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₂₈O₂
CH$EXACT_MASS: 240.20893
CH$SMILES: C\C(C)=C\CC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C15H28O2/c1-12(2)8-7-9-13(3)10-11-17-14(16)15(4,5)6/h8,13H,7,9-11H2,1-6H3/t13-/m1/s1
CH$LINK: INCHIKEY KNEHNJRRYQHTOC-CYBMUJFWSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 310 C and held at the final temp. for 2 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 8.37 min.

PK$SPLASH: splash10-000f-1690000000-9e08080ff23e5ca347ba
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  20.760 0.49 5
  26.321 0.43 4
  28.093 0.36 4
  32.360 0.46 5
  32.608 0.49 5
  34.853 0.39 4
  37.443 0.47 5
  53.385 0.36 4
  53.983 0.37 4
  57.070 8.03 80
  59.884 0.37 4
  63.480 0.41 4
  66.887 0.44 4
  68.252 0.47 5
  69.069 0.85 8
  69.565 0.42 4
  69.720 0.46 5
  70.539 0.42 4
  77.675 0.37 4
  79.015 0.40 4
  85.064 1.63 16
  93.124 0.36 4
  94.392 0.45 4
  102.641 0.51 5
  120.103 1.86 19
  138.143 81.55 815
  138.662 0.47 5
  138.724 0.52 5
  138.816 0.41 4
  138.980 0.39 4
  139.146 9.27 93
  159.810 0.47 5
  159.861 0.52 5
  159.902 0.44 4
  159.994 0.66 7
  160.085 0.68 7
  197.630 0.49 5
  228.629 0.36 4
  231.737 0.37 4
  239.201 1.13 11
  240.209 100.00 999
  240.506 0.53 5
  240.984 0.55 6
  241.055 0.47 5
  241.212 20.09 201
  241.439 0.59 6
  241.491 0.50 5
  241.596 0.54 5
  242.213 2.26 23
//