ACCESSION: MSBNK-MSSJ-MSJ00575
RECORD_TITLE: (4S)-4-Methyl-6-pivaloyloxyhexanal; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.23
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K. Tetrahedron. 2015 Jun 17;71(24):4102-15, DOI:10.10.1016/j.tet2015.04.107.
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 112.0888.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methyl-6-pivaloyloxyhexanal
CH$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-/m0/s1
CH$LINK: INCHIKEY AMPHWNHWLZLCCL-JTQLQIEISA-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 8.73 min.

PK$SPLASH: splash10-0a4i-9000000000-f5f8d4f2558dc16cc8f6
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  26.016 0.46 5
  27.024 4.70 47
  28.006 4.23 42
  28.031 1.82 18
  29.003 1.98 20
  29.039 13.08 131
  29.084 0.15 2
  30.043 0.32 3
  31.019 0.66 7
  31.990 1.41 14
  34.969 0.26 3
  35.977 1.58 16
  37.974 0.56 6
  38.016 0.39 4
  39.024 7.83 78
  40.031 1.51 15
  41.039 34.16 341
  41.064 0.24 2
  41.090 0.33 3
  42.011 0.28 3
  42.046 4.23 42
  43.019 5.34 53
  43.055 5.75 57
  43.990 1.20 12
  44.026 0.96 10
  45.034 0.52 5
  50.016 0.35 4
  51.024 0.55 5
  53.039 2.13 21
  54.047 1.09 11
  55.019 1.76 18
  55.055 13.49 135
  55.118 0.17 2
  56.026 0.43 4
  56.063 12.39 124
  56.126 0.15 1
  57.034 3.77 38
  57.071 100.00 999
  57.132 0.90 9
  57.219 0.22 2
  57.442 0.26 3
  57.697 0.17 2
  57.984 0.12 1
  58.042 0.87 9
  58.074 4.19 42
  59.050 0.71 7
  65.040 0.41 4
  67.055 5.81 58
  68.063 14.12 141
  68.125 0.14 1
  69.034 3.40 34
  69.070 20.32 203
  69.135 0.25 2
  70.042 2.33 23
  70.077 3.90 39
  71.050 1.28 13
  71.084 0.37 4
  73.048 1.01 10
  77.039 0.48 5
  78.047 0.38 4
  79.055 4.43 44
  80.060 0.37 4
  81.070 1.71 17
  82.042 0.37 4
  82.078 0.83 8
  83.050 5.36 54
  83.086 3.71 37
  84.057 2.93 29
  84.094 2.87 29
  85.065 11.64 116
  85.101 0.61 6
  86.070 0.72 7
  87.045 0.79 8
  91.055 0.73 7
  93.071 1.39 14
  94.078 10.93 109
  94.157 0.13 1
  95.086 13.18 132
  95.163 0.16 2
  96.090 1.14 11
  97.065 4.39 44
  97.102 0.42 4
  98.069 0.33 3
  103.076 15.94 159
  103.160 0.20 2
  104.080 0.83 8
  111.081 1.46 15
  112.089 8.24 82
  113.096 4.00 40
  114.102 0.51 5
  129.092 1.64 16
  135.063 1.79 18
  149.015 0.23 2
  154.079 0.30 3
  156.007 0.48 5
  157.122 0.23 2
  158.021 0.28 3
  171.138 0.51 5
  195.061 0.37 4
  197.078 0.51 5
  207.032 0.34 3
  239.000 0.21 2
  248.991 0.19 2
//