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MassBank Record: MSJ00574

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

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

ACCESSION: MSJ00574
RECORD_TITLE: (4R)-4-Methyl-6-pivaloyloxyhexanal; 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, 214.15689.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4R)-4-Methyl-6-pivaloyloxyhexanal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C12H22O3
CH$EXACT_MASS: 214.15690
CH$SMILES: O=CCC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C12H22O3/c1-10(6-5-8-13)7-9-15-11(14)12(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
CH$LINK: INCHIKEY AMPHWNHWLZLCCL-SNVBAGLBSA-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 8.04 min.

PK$SPLASH: splash10-0a4i-9050000000-24381e2920f0640882d8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.025 1.02 10
  57.070 100.00 999
  57.392 0.40 4
  58.073 3.93 39
  85.066 12.50 125
  86.069 0.85 9
  95.086 1.34 13
  107.082 0.63 6
  112.089 2.26 23
  113.096 3.04 30
  211.134 1.07 11
  213.147 3.81 38
  214.157 27.78 278
  215.164 39.56 395
  216.166 4.64 46
//

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