ACCESSION: MSBNK-MSSJ-MSJ00583
RECORD_TITLE: (3S)-3-Methylheptyl pivalate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.25
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 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$NAME: (3S)-3-Methylheptyl pivalate
CH$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-/m0/s1
CH$LINK: INCHIKEY YXMDGALBGDSJCH-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. 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$SPLASH: splash10-0a4i-9000000000-4b04b06a3fbbeb7ab64f
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  20.015 0.32 3
  26.016 0.22 2
  27.024 5.40 54
  28.006 13.35 133
  28.032 1.73 17
  28.079 0.09 1
  29.003 0.73 7
  29.040 18.88 189
  30.043 0.48 5
  31.019 0.47 5
  31.990 1.54 15
  38.004 0.26 3
  39.024 5.60 56
  39.963 0.28 3
  40.030 1.32 13
  41.040 38.28 382
  41.166 0.08 1
  41.322 0.11 1
  41.356 0.12 1
  41.559 0.08 1
  42.047 7.13 71
  43.019 0.83 8
  43.055 23.01 230
  43.990 0.79 8
  44.026 0.17 2
  44.059 0.85 9
  44.998 0.36 4
  45.034 0.37 4
  46.006 0.25 3
  48.985 0.21 2
  51.024 0.17 2
  53.040 1.49 15
  54.047 1.09 11
  55.055 17.93 179
  55.158 0.09 1
  56.063 24.27 242
  57.034 0.25 3
  57.071 100.00 999
  57.342 0.21 2
  57.445 0.26 3
  57.701 0.17 2
  58.074 4.75 47
  58.259 0.09 1
  59.050 0.81 8
  65.040 0.17 2
  67.055 1.04 10
  68.063 0.80 8
  69.034 0.52 5
  69.071 7.76 78
  69.138 0.10 1
  70.042 1.33 13
  70.078 47.60 476
  70.243 0.10 1
  70.492 0.13 1
  70.773 0.09 1
  71.050 1.12 11
  71.086 16.76 167
  71.440 0.08 1
  72.056 0.13 1
  72.090 0.95 10
  73.029 0.26 3
  79.055 0.18 2
  81.071 0.45 4
  82.078 0.93 9
  83.086 7.15 71
  83.160 0.09 1
  83.953 0.17 2
  84.094 7.63 76
  84.165 0.11 1
  85.066 7.11 71
  85.101 2.58 26
  86.070 0.45 4
  86.106 0.18 2
  87.045 0.59 6
  88.052 0.17 2
  91.055 0.13 1
  95.087 0.19 2
  97.102 0.99 10
  103.076 13.76 137
  104.080 0.84 8
  110.110 0.14 1
  111.118 1.00 10
  112.125 15.44 154
  113.130 2.04 20
  129.092 1.11 11
  130.096 0.17 2
  157.123 1.30 13
  158.126 0.16 2
//