ACCESSION: MSBNK-MSSJ-MSJ00580
RECORD_TITLE: (4S)-4-Methyl-6-heptenyl pivalate; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.26
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, 212.17763.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methyl-6-heptenyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₂₄O₂
CH$EXACT_MASS: 212.17763
CH$SMILES: C=CCC[C@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C13H24O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1
CH$LINK: INCHIKEY NMVSPFJDGJMDGD-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 7.42 min.

PK$SPLASH: splash10-08mi-7950000000-94e5ad52c43cf40c59b0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  42.045 6.60 66
  49.049 5.36 54
  57.070 100.00 999
  75.222 5.10 51
  80.071 4.58 46
  83.087 7.29 73
  85.064 27.54 275
  94.096 6.14 61
  110.113 21.97 220
  111.119 11.34 113
  128.123 7.74 77
  155.104 24.62 246
  170.129 82.24 822
  171.130 12.64 126
  181.107 5.12 51
  182.165 14.66 146
  184.150 7.73 77
  194.167 10.10 101
  212.044 5.32 53
  212.178 72.23 722
  213.181 36.88 368
//