ACCESSION: MSBNK-MSSJ-MSJ00582
RECORD_TITLE: (3R)-3-Methylheptyl pivalate; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.23
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, 214.19328.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (3R)-3-Methylheptyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3/t11-/m1/s1
CH$LINK: INCHIKEY YXMDGALBGDSJCH-LLVKDONJSA-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 7.45 min.

PK$SPLASH: splash10-08fr-6920000000-a5a776b9a52ff7d38a69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  29.039 10.81 108
  57.071 79.31 792
  57.138 1.76 18
  58.073 3.84 38
  85.066 10.44 104
  85.103 12.14 121
  103.078 6.35 63
  112.127 100 999
  112.222 2.27 23
  113.131 12.78 128
  129.093 5.69 57
  157.124 23.16 231
  158.13 2.92 29
  213.188 3.69 37
  214.193 3.86 39
  215.203 27.67 276
  216.205 4.44 44
//