ACCESSION: MSBNK-MSSJ-MSJ00571
RECORD_TITLE: (S)-Citronellyl pivalate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.20
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 138.14085.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (S)-Citronellyl pivalate
CH$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-/m0/s1
CH$LINK: INCHIKEY KNEHNJRRYQHTOC-ZDUSSCGKSA-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$SPLASH: splash10-05o1-9100000000-b1ae8044d5e7921a2055
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  26.016 0.39 4
  27.024 5.83 58
  28.006 2.20 22
  28.031 1.73 17
  29.003 0.37 4
  29.039 16.32 163
  29.084 0.16 2
  30.043 0.33 3
  31.019 0.50 5
  31.990 0.77 8
  35.977 0.52 5
  38.016 0.42 4
  39.024 12.21 122
  39.076 0.14 1
  40.031 2.84 28
  41.039 78.11 780
  41.064 0.60 6
  41.092 0.69 7
  41.164 0.14 1
  41.322 0.18 2
  41.356 0.21 2
  41.575 0.13 1
  42.046 8.05 80
  42.089 0.14 1
  43.019 1.07 11
  43.055 7.92 79
  43.108 0.11 1
  43.990 0.97 10
  45.034 0.40 4
  50.016 0.40 4
  51.024 0.99 10
  52.031 0.57 6
  53.039 7.86 78
  54.047 3.05 30
  55.055 33.74 337
  55.115 0.30 3
  56.062 11.59 116
  56.122 0.13 1
  57.035 0.29 3
  57.071 100 999
  57.133 0.88 9
  57.443 0.25 3
  57.701 0.17 2
  57.985 0.12 1
  58.074 4.05 40
  59.050 1.02 10
  65.040 1.57 16
  66.047 0.91 9
  67.055 48.78 487
  67.122 0.45 5
  67.421 0.11 1
  67.460 0.14 1
  68.062 26.09 261
  68.126 0.27 3
  68.178 0.13 1
  69.034 1.38 14
  69.071 76.94 769
  69.138 0.70 7
  69.233 0.13 1
  69.433 0.17 2
  69.480 0.20 2
  69.755 0.12 1
  70.042 1.26 13
  70.076 7.68 77
  71.050 1.22 12
  71.085 0.83 8
  73.048 0.98 10
  77.039 1.54 15
  78.046 0.44 4
  79.055 3.67 37
  80.063 7.08 71
  81.071 92.50 924
  81.144 0.89 9
  81.514 0.25 3
  81.823 0.16 2
  82.078 70.29 702
  82.150 0.78 8
  82.497 0.26 3
  82.833 0.18 2
  83.050 0.29 3
  83.085 17.09 171
  83.260 0.11 1
  83.511 0.15 2
  84.090 1.09 11
  85.066 8.03 80
  86.069 0.46 5
  87.045 0.54 5
  91.055 1.37 14
  93.071 1.96 20
  94.078 5.81 58
  95.086 84.44 844
  95.166 0.81 8
  95.568 0.23 2
  95.902 0.15 2
  96.093 17.31 173
  96.173 0.24 2
  97.100 2.55 25
  99.081 0.61 6
  103.076 4.25 42
  105.071 0.30 3
  107.086 0.78 8
  108.093 0.40 4
  109.102 32.20 322
  110.108 6.70 67
  111.116 1.03 10
  121.102 1.06 11
  123.117 73.52 734
  123.666 0.20 2
  123.987 0.11 1
  124.121 6.71 67
  125.125 0.28 3
  135.063 2.00 20
  136.065 0.27 3
  137.133 1.80 18
  138.141 34.86 348
  139.144 3.64 36
  154.078 0.22 2
  155.144 0.28 3
  156.006 0.35 4
  195.062 0.30 3
  197.078 0.58 6
  207.033 0.28 3
//