ACCESSION: MSBNK-MSSJ-MSJ00581
RECORD_TITLE: (3R)-3-Methylheptyl 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 200 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 112.1252.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (3R)-3-Methylheptyl pivalate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCC[C@@H](C)CCOC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3/t11-/m1/s1
CH$LINK: INCHIKEY YXMDGALBGDSJCH-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. 70 C for 4 min and ramped at the rate of 30 C/min to 310 C and held at the final temp. for 2 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.46 min.

PK$SPLASH: splash10-0a4i-9000000000-7b6181965f9724002701
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  20.015 0.47 5
  27.024 5.23 52
  28.006 16.29 163
  28.031 1.79 18
  29.003 0.92 9
  29.039 18.82 188
  30.043 0.47 5
  31.019 0.49 5
  31.990 1.80 18
  38.003 0.28 3
  39.024 5.65 56
  39.963 0.36 4
  40.028 1.35 13
  41.039 38.02 380
  41.322 0.11 1
  42.047 7.03 70
  43.019 0.87 9
  43.055 22.97 229
  43.146 0.12 1
  43.990 1.09 11
  44.026 0.18 2
  44.059 0.84 8
  44.998 0.44 4
  45.034 0.43 4
  46.006 0.37 4
  48.985 0.25 3
  53.039 1.42 14
  54.047 1.04 10
  55.055 17.57 175
  55.115 0.19 2
  56.063 24.11 241
  56.124 0.25 3
  57.034 0.27 3
  57.071 100.00 999
  57.444 0.25 2
  57.701 0.17 2
  57.984 0.13 1
  58.041 0.14 1
  58.074 4.77 48
  59.050 0.81 8
  65.040 0.18 2
  67.055 1.08 11
  68.063 0.79 8
  69.034 0.48 5
  69.071 7.93 79
  70.042 1.34 13
  70.078 47.48 474
  70.444 0.12 1
  70.494 0.12 1
  71.050 1.14 11
  71.086 16.60 166
  71.203 0.10 1
  72.090 0.94 9
  73.029 0.32 3
  79.056 0.19 2
  81.070 0.50 5
  82.078 0.92 9
  83.086 7.26 73
  83.953 0.20 2
  84.094 7.79 78
  84.169 0.12 1
  85.066 7.14 71
  85.101 2.57 26
  86.070 0.46 5
  86.105 0.15 1
  87.045 0.64 6
  91.055 0.18 2
  95.087 0.20 2
  97.102 1.02 10
  103.076 13.80 138
  104.080 0.84 8
  111.117 1.05 10
  112.125 15.76 157
  113.130 2.07 21
  129.092 1.12 11
  130.096 0.16 2
  157.123 1.26 13
//