ACCESSION: MSBNK-MSSJ-MSJ00579
RECORD_TITLE: (4S)-4-Methyl-6-heptenyl pivalate; 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 110.10955.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methyl-6-heptenyl pivalate
CH$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-/m0/s1
CH$LINK: INCHIKEY NMVSPFJDGJMDGD-NSHDSACASA-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$SPLASH: splash10-0aor-9000000000-2f13a56b289dacbbea42
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  26.016 0.34 3
  27.024 4.72 47
  28.006 2.27 23
  28.031 1.63 16
  29.003 0.31 3
  29.039 13.71 137
  29.083 0.14 1
  29.111 0.07 1
  30.043 0.31 3
  31.019 0.36 4
  31.990 0.80 8
  35.977 0.42 4
  38.016 0.31 3
  39.024 10.41 104
  39.074 0.12 1
  40.031 1.78 18
  41.039 44.25 442
  41.064 0.31 3
  41.091 0.38 4
  41.165 0.08 1
  41.323 0.11 1
  41.355 0.12 1
  41.576 0.08 1
  42.046 5.42 54
  42.098 0.10 1
  43.019 0.76 8
  43.055 3.57 36
  43.990 0.73 7
  44.026 0.12 1
  44.058 0.14 1
  45.034 0.26 3
  50.016 0.25 3
  51.024 0.63 6
  52.031 0.33 3
  53.039 3.53 35
  54.047 9.40 94
  54.107 0.10 1
  55.019 0.16 2
  55.055 30.25 302
  55.116 0.28 3
  55.363 0.06 1
  55.382 0.07 1
  56.062 13.14 131
  56.124 0.13 1
  56.169 0.07 1
  57.034 0.27 3
  57.071 100.00 999
  57.132 0.89 9
  57.341 0.21 2
  57.443 0.27 3
  57.695 0.16 2
  57.982 0.12 1
  58.074 4.64 46
  58.260 0.09 1
  58.555 0.06 1
  59.050 0.75 7
  65.040 0.67 7
  66.047 0.56 6
  67.055 16.27 163
  67.121 0.17 2
  68.063 40.09 401
  68.130 0.38 4
  68.228 0.08 1
  68.423 0.10 1
  68.470 0.11 1
  68.748 0.07 1
  69.034 1.42 14
  69.070 34.98 349
  69.134 0.35 3
  69.414 0.10 1
  69.479 0.10 1
  69.735 0.08 1
  70.042 1.23 12
  70.074 2.16 22
  71.050 1.04 10
  71.083 0.11 1
  73.048 0.59 6
  77.040 0.71 7
  78.046 0.23 2
  79.055 1.55 16
  80.062 1.44 14
  81.070 46.37 463
  81.144 0.45 4
  81.514 0.12 1
  81.816 0.09 1
  82.078 16.26 162
  82.150 0.24 2
  82.251 0.07 1
  82.501 0.09 1
  82.833 0.07 1
  83.049 0.13 1
  83.084 2.37 24
  83.206 0.06 1
  84.091 0.18 2
  85.065 13.24 132
  85.140 0.15 2
  85.198 0.08 1
  86.069 0.82 8
  87.045 0.67 7
  88.050 0.12 1
  91.055 0.57 6
  93.071 0.76 8
  94.077 0.18 2
  95.086 28.68 287
  95.166 0.28 3
  95.518 0.07 1
  95.567 0.09 1
  96.090 2.32 23
  97.099 0.18 2
  99.081 0.15 1
  103.076 13.84 138
  103.159 0.16 2
  104.079 0.79 8
  105.077 0.11 1
  107.086 0.10 1
  108.094 0.11 1
  109.102 1.45 14
  110.110 10.54 105
  110.258 0.07 1
  111.115 1.88 19
  112.089 0.12 1
  112.120 0.14 1
  113.096 0.36 4
  118.996 0.16 2
  125.096 0.13 1
  127.113 0.15 2
  128.120 0.14 1
  129.092 0.71 7
  135.063 0.82 8
  136.066 0.12 1
  137.097 0.17 2
  147.066 0.11 1
  149.016 0.14 1
  154.078 0.19 2
  155.107 0.51 5
  156.007 0.20 2
  157.123 0.21 2
  158.020 0.18 2
  165.532 0.10 1
  195.030 0.17 2
  197.078 0.19 2
  207.032 0.19 2
  209.043 0.08 1
  239.000 0.12 1
//