ACCESSION: MSBNK-MSSJ-MSJ00584
RECORD_TITLE: (3S)-3-Methylheptyl pivalate; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.17
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$NAME: (3S)-3-Methylheptyl pivalate
CH$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-/m0/s1
CH$LINK: INCHIKEY YXMDGALBGDSJCH-NSHDSACASA-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 7.46 min.

PK$SPLASH: splash10-08fr-8940000000-53075a7deed4281aa62f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  29.042 4.1414 41
  30.945 4.4768 45
  36.95 3.9941 40
  42.485 3.5411 35
  43.332 3.6434 36
  55.979 3.2343 32
  57.071 80.8301 807
  58.073 5.4952 55
  63.233 3.8622 39
  69.587 3.5922 36
  71.158 3.447 34
  83.094 3.9072 39
  84.212 3.2517 32
  85.065 12.4916 125
  85.102 10.3882 104
  96.674 4.7038 47
  103.078 7.6313 76
  112.126 100 999
  113.131 20.0841 201
  157.122 28.1735 281
  197.943 3.8755 39
  213.188 7.2111 72
  214.193 9.4852 95
  215.200 52.1177 521
  216.205 6.4973 65
//