ACCESSION: MSBNK-MSSJ-MSJ00569
RECORD_TITLE: (R)-Citronellyl pivalate; 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 138.1409.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (R)-Citronellyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₂₈O₂
CH$EXACT_MASS: 240.20893
CH$SMILES: C\C(C)=C\CC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C15H28O2/c1-12(2)8-7-9-13(3)10-11-17-14(16)15(4,5)6/h8,13H,7,9-11H2,1-6H3/t13-/m1/s1
CH$LINK: INCHIKEY KNEHNJRRYQHTOC-CYBMUJFWSA-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 9.04 min.

PK$SPLASH: splash10-05o1-9100000000-0f9deaa60d402c46c92a
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  27.023 5.41 54
  28.006 1.80 18
  28.031 1.52 15
  29.039 15.65 156
  29.083 0.15 2
  30.043 0.35 3
  31.018 0.49 5
  31.990 0.65 6
  35.977 0.34 3
  38.016 0.31 3
  39.024 11.29 113
  39.073 0.12 1
  40.031 2.61 26
  41.039 76.87 768
  41.064 0.56 6
  41.092 0.65 7
  41.164 0.13 1
  41.323 0.18 2
  41.355 0.20 2
  41.580 0.12 1
  42.046 7.88 79
  42.088 0.13 1
  43.019 1.04 10
  43.055 7.74 77
  43.990 0.60 6
  45.034 0.40 4
  50.016 0.29 3
  51.024 0.86 9
  52.031 0.51 5
  53.039 7.55 75
  54.047 3.01 30
  55.055 33.52 335
  55.115 0.30 3
  56.062 11.27 113
  56.123 0.11 1
  57.034 0.29 3
  57.070 100.00 999
  57.132 0.89 9
  57.443 0.26 3
  57.700 0.16 2
  57.973 0.11 1
  58.040 0.14 1
  58.074 4.44 44
  59.050 1.03 10
  65.039 1.51 15
  66.047 0.88 9
  67.055 49.23 492
  67.119 0.46 5
  67.417 0.11 1
  68.062 26.47 264
  68.127 0.28 3
  68.176 0.13 1
  69.034 1.39 14
  69.070 78.31 782
  69.138 0.71 7
  69.233 0.14 1
  69.434 0.17 2
  69.481 0.21 2
  69.757 0.12 1
  70.042 1.25 12
  70.076 8.07 81
  71.050 1.24 12
  71.085 0.87 9
  73.048 0.69 7
  77.039 1.43 14
  78.046 0.38 4
  79.055 3.55 35
  80.063 7.21 72
  81.070 94.52 944
  81.144 0.89 9
  81.514 0.25 2
  81.819 0.17 2
  82.078 71.52 714
  82.150 0.79 8
  82.527 0.26 3
  82.835 0.18 2
  83.050 0.28 3
  83.085 17.68 177
  83.514 0.15 2
  84.090 1.22 12
  85.065 8.12 81
  85.101 0.18 2
  86.069 0.48 5
  87.045 0.55 5
  91.055 1.21 12
  93.071 1.90 19
  94.078 6.00 60
  95.086 86.48 864
  95.166 0.84 8
  95.567 0.23 2
  95.897 0.15 2
  96.092 18.10 181
  96.174 0.25 2
  97.100 2.69 27
  98.105 0.20 2
  99.081 0.64 6
  103.076 4.29 43
  104.079 0.24 2
  105.071 0.26 3
  107.086 0.77 8
  108.094 0.39 4
  109.102 33.04 330
  110.108 6.95 69
  111.115 1.12 11
  121.102 1.04 10
  123.117 74.23 742
  123.334 0.15 2
  123.665 0.20 2
  124.121 7.56 75
  125.125 0.34 3
  135.063 1.28 13
  137.133 1.84 18
  138.141 35.73 357
  139.144 4.01 40
  140.149 0.22 2
  155.144 0.28 3
  156.007 0.28 3
  195.062 0.24 2
  197.078 0.37 4
  207.033 0.22 2
//