ACCESSION: MSBNK-MSSJ-MSJ00573
RECORD_TITLE: (4R)-4-Methyl-6-pivaloyloxyhexanal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.22
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 (refTOF) mass spectrometer. Temperatures of the ion source and GC-transfer line were 200 C and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 112.08881.
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-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 50 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 8.74 min.

PK$SPLASH: splash10-0a4i-9000000000-81aceb193281ee3ad83a
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  27.024 4.89 49
  27.995 1.12 11
  28.031 1.77 18
  29.003 2.29 23
  29.039 15.2 152
  31.019 0.75 8
  39.024 7.87 79
  40.031 1.5 15
  41.039 38.81 388
  41.092 0.33 3
  42.046 4.61 46
  43.019 6.48 65
  43.055 6.45 64
  43.99 0.49 5
  44.026 1.14 11
  45.034 0.6 6
  53.04 2.31 23
  54.047 1.14 11
  55.019 2.05 21
  55.055 15.29 153
  56.026 0.52 5
  56.063 14.23 142
  57.034 4.46 45
  57.071 100 999
  57.111 2.79 28
  57.154 1.46 15
  57.199 0.73 7
  57.243 0.3 3
  57.341 0.3 3
  57.443 0.32 3
  57.698 0.18 2
  58.042 1.09 11
  58.074 5.17 52
  59.05 0.84 8
  65.04 0.38 4
  67.055 6.33 63
  68.063 17.21 172
  69.034 4.06 41
  69.071 25.17 251
  69.139 0.25 3
  70.042 2.72 27
  70.077 4.73 47
  71.05 1.59 16
  71.084 0.44 4
  79.055 5.21 52
  80.059 0.41 4
  81.071 1.66 17
  82.042 0.46 5
  82.078 0.71 7
  83.05 6.59 66
  83.086 4.14 41
  84.057 3.66 37
  84.094 3.27 33
  85.065 14.26 142
  85.101 0.68 7
  86.07 0.91 9
  87.045 0.99 10
  93.071 1.72 17
  94.078 13.63 136
  95.086 16.46 164
  95.164 0.17 2
  96.09 1.44 14
  97.066 5.44 54
  97.101 0.43 4
  103.076 20.19 202
  103.159 0.2 2
  104.079 1.09 11
  111.081 1.88 19
  112.089 10.32 103
  113.096 5.14 51
  114.102 0.67 7
  129.092 2.1 21
  135.063 0.42 4
  171.138 0.66 7
//