ACCESSION: MSBNK-MSSJ-MSJ00577
RECORD_TITLE: (4R)-4-Methyl-6-heptenyl pivalate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.16
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 110.1096.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4R)-4-Methyl-6-heptenyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₂₄O₂
CH$EXACT_MASS: 212.17763
CH$SMILES: C=CCC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C13H24O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1
CH$LINK: INCHIKEY NMVSPFJDGJMDGD-LLVKDONJSA-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 8.17 min.

PK$SPLASH: splash10-0aor-9000000000-f57d51c266662200cee5
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
  26.016 0.47 5
  27.024 5.01 50
  28.006 3.69 37
  28.031 1.74 17
  29.003 0.39 4
  29.039 13.47 135
  29.085 0.15 1
  29.102 0.07 1
  30.043 0.29 3
  31.019 0.39 4
  31.990 1.30 13
  34.969 0.16 2
  35.977 0.82 8
  37.008 0.21 2
  37.974 0.27 3
  38.016 0.45 4
  39.024 11.17 112
  39.073 0.15 1
  39.963 0.13 1
  40.031 1.92 19
  41.039 44.88 448
  41.091 0.43 4
  41.166 0.10 1
  41.319 0.12 1
  41.354 0.13 1
  41.552 0.09 1
  41.604 0.06 1
  41.819 0.07 1
  42.046 5.53 55
  43.019 0.81 8
  43.055 3.66 37
  43.101 0.07 1
  43.990 1.19 12
  44.027 0.14 1
  44.058 0.15 2
  45.034 0.27 3
  50.016 0.41 4
  51.024 0.78 8
  52.031 0.41 4
  53.039 3.69 37
  54.047 9.27 93
  54.075 0.11 1
  54.100 0.11 1
  54.140 0.07 1
  55.018 0.18 2
  55.055 30.10 301
  55.115 0.30 3
  55.199 0.09 1
  55.363 0.06 1
  55.385 0.08 1
  55.416 0.09 1
  55.672 0.07 1
  56.062 13.39 134
  56.124 0.16 2
  56.171 0.09 1
  57.035 0.28 3
  57.071 100.00 999
  57.132 0.89 9
  57.341 0.22 2
  57.403 0.21 2
  57.443 0.26 3
  57.697 0.17 2
  58.042 0.14 1
  58.074 4.05 40
  58.202 0.07 1
  58.266 0.10 1
  58.295 0.08 1
  58.545 0.07 1
  58.574 0.06 1
  58.596 0.07 1
  59.050 0.72 7
  59.078 0.11 1
  63.023 0.11 1
  65.039 0.74 7
  66.047 0.60 6
  67.055 15.94 159
  67.122 0.18 2
  67.183 0.13 1
  68.063 39.08 390
  68.130 0.38 4
  68.411 0.09 1
  68.470 0.10 1
  68.736 0.08 1
  69.034 1.35 13
  69.070 34.59 346
  69.133 0.36 4
  69.368 0.11 1
  69.432 0.09 1
  69.479 0.11 1
  69.717 0.08 1
  69.753 0.07 1
  70.042 1.24 12
  70.074 1.91 19
  70.135 0.07 1
  71.050 1.02 10
  71.082 0.09 1
  72.053 0.09 1
  73.048 1.34 13
  75.046 0.13 1
  77.039 0.88 9
  78.047 0.41 4
  79.055 1.64 16
  80.063 1.42 14
  81.071 46.49 464
  81.144 0.45 4
  81.467 0.12 1
  81.515 0.13 1
  81.801 0.10 1
  81.857 0.08 1
  82.078 15.51 155
  82.147 0.23 2
  82.432 0.06 1
  82.482 0.09 1
  82.536 0.09 1
  82.825 0.07 1
  83.050 0.17 2
  83.085 2.21 22
  83.166 0.07 1
  84.091 0.19 2
  85.065 12.93 129
  85.129 0.15 1
  85.195 0.08 1
  86.069 0.74 7
  87.045 0.64 6
  87.080 0.10 1
  91.055 1.07 11
  92.060 0.15 1
  93.071 0.79 8
  94.077 0.19 2
  95.086 28.44 284
  95.165 0.30 3
  95.278 0.07 1
  95.531 0.09 1
  95.863 0.08 1
  95.884 0.07 1
  96.090 1.99 20
  97.098 0.17 2
  99.079 0.17 2
  103.076 13.54 135
  103.160 0.15 2
  103.222 0.08 1
  104.079 0.68 7
  105.074 0.17 2
  107.085 0.11 1
  108.093 0.14 1
  109.102 1.45 14
  110.110 10.41 104
  110.251 0.08 1
  111.116 1.73 17
  112.088 0.15 1
  112.121 0.13 1
  113.097 0.38 4
  115.076 0.10 1
  118.997 0.42 4
  119.500 0.12 1
  125.097 0.15 2
  127.113 0.15 1
  128.121 0.13 1
  129.092 0.71 7
  130.097 0.11 1
  133.015 0.26 3
  135.063 1.83 18
  136.065 0.27 3
  137.097 0.17 2
  146.939 0.10 1
  147.066 0.28 3
  149.015 0.35 4
  149.076 0.10 1
  149.514 0.13 1
  150.008 0.08 1
  154.078 0.49 5
  155.107 0.53 5
  156.006 0.43 4
  156.115 0.07 1
  156.506 0.14 1
  157.007 0.13 1
  157.123 0.20 2
  158.020 0.50 5
  158.521 0.15 1
  159.021 0.09 1
  164.982 0.13 1
  165.027 0.08 1
  165.070 0.14 1
  165.531 0.29 3
  169.160 0.11 1
  176.984 0.16 2
  181.014 0.15 2
  186.954 0.11 1
  191.001 0.17 2
  193.009 0.09 1
  195.031 0.44 4
  196.034 0.11 1
  197.079 0.35 3
  207.033 0.36 4
  209.043 0.19 2
  221.085 0.13 1
  222.970 0.26 3
  224.985 0.09 1
  239.003 0.33 3
  240.003 0.11 1
  248.987 0.20 2
//