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MassBank Record: MSJ00578

(4R)-4-Methyl-6-heptenyl pivalate; GC-FI-TOF; MS; positive; FI; 10 kV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00578
RECORD_TITLE: (4R)-4-Methyl-6-heptenyl 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, 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$NAME: (4R)-4-Methyl-6-heptenyl pivalate
CH$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-/m1/s1
CH$LINK: INCHIKEY NMVSPFJDGJMDGD-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 7.42 min.

PK$SPLASH: splash10-0bt9-9850000000-40b0672d0ec500df5169
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  21.304 2.4283 24
  42.047 4.7619 48
  55.053 4.7927 48
  57.07 100 999
  58.073 7.1587 72
  73.334 2.2712 23
  83.084 7.5453 75
  85.064 22.6283 226
  86.381 2.6186 26
  110.113 19.1117 191
  111.116 5.6014 56
  112.111 2.7903 28
  128.126 5.3827 54
  151.992 3.0553 31
  155.106 15.3556 153
  156.113 3.7207 37
  157.119 3.763 38
  160.311 2.6216 26
  170.128 57.436 574
  171.131 6.5595 66
  182.168 9.5524 95
  184.144 6.6273 66
  194.165 6.7467 67
  212.178 56.866 568
  212.299 2.9705 30
  213.182 26.7795 268
  214.182 4.1389 41
//

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