ACCESSION: MSBNK-MSSJ-MSJ00623
RECORD_TITLE: (4R)-Ethyl 4-methylheptanoate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.26
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K, Tetrahedron: Asymmetry 27 (2016) 182-187, DOI:10.1016/j.tetasy.2016.01.014.
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 127.112.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4R)-Ethyl 4-methylheptanoate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14638
CH$SMILES: O=C(CC[C@H](C)CCC)OCC
CH$IUPAC: InChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1
CH$LINK: INCHIKEY NYSADWJQUICPEE-SECBINFHSA-N
CH$LINK: PUBCHEM CID:92981436

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 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.43 min.

PK$SPLASH: splash10-0f9l-9200000000-6a10ef16ed9cf3f5e428
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  26.016 0.96 10
  27.023 20.06 200
  27.065 0.21 2
  28.006 1.68 17
  28.031 6.34 63
  28.052 0.10 1
  29.003 1.09 11
  29.039 42.78 427
  29.060 0.31 3
  29.083 0.38 4
  29.144 0.08 1
  29.248 0.09 1
  29.277 0.11 1
  29.306 0.12 1
  29.489 0.08 1
  30.010 0.24 2
  30.044 1.28 13
  30.088 0.07 1
  31.018 1.52 15
  31.990 0.71 7
  39.024 10.65 106
  39.072 0.13 1
  40.031 2.08 21
  41.039 40.88 408
  41.064 0.31 3
  41.088 0.37 4
  41.166 0.08 1
  41.314 0.14 1
  41.354 0.12 1
  42.011 4.00 40
  42.047 8.44 84
  43.018 9.52 95
  43.055 49.91 499
  43.108 0.51 5
  43.184 0.10 1
  43.343 0.14 1
  43.378 0.14 1
  43.591 0.11 1
  43.832 0.10 1
  43.866 0.09 1
  43.990 0.15 1
  44.025 0.60 6
  44.058 1.67 17
  44.998 0.95 9
  45.034 14.53 145
  45.090 0.18 2
  46.038 0.35 3
  47.049 0.15 1
  51.023 0.59 6
  52.031 0.37 4
  53.039 4.45 44
  54.047 1.73 17
  55.018 6.58 66
  55.055 43.90 439
  55.116 0.42 4
  55.201 0.12 1
  55.375 0.12 1
  55.421 0.12 1
  55.631 0.11 1
  55.673 0.09 1
  56.026 6.00 60
  56.062 11.91 119
  56.172 0.10 1
  57.034 5.55 55
  57.070 20.11 201
  57.099 0.23 2
  57.178 0.12 1
  58.041 0.56 6
  58.074 0.87 9
  59.050 6.94 69
  59.096 0.11 1
  60.021 25.09 251
  60.052 0.38 4
  61.029 20.76 207
  61.093 0.20 2
  61.140 0.12 1
  62.032 0.49 5
  63.029 0.13 1
  65.039 0.57 6
  66.047 0.21 2
  67.055 3.99 40
  68.062 0.87 9
  69.034 2.29 23
  69.070 13.37 134
  69.143 0.16 2
  69.188 0.11 1
  70.042 17.34 173
  70.077 3.49 35
  71.047 1.54 15
  71.086 6.23 62
  71.149 0.09 1
  72.054 0.15 2
  72.090 0.33 3
  73.029 31.06 310
  73.065 1.60 16
  73.201 0.08 1
  73.403 0.09 1
  73.424 0.08 1
  74.037 15.03 150
  74.069 0.22 2
  74.407 0.08 1
  75.044 4.09 41
  76.046 0.18 2
  77.039 0.31 3
  79.055 0.60 6
  81.034 0.18 2
  81.070 1.11 11
  82.042 0.23 2
  82.078 2.09 21
  83.050 14.52 145
  83.086 13.36 133
  84.056 1.69 17
  84.093 7.47 75
  84.172 0.13 1
  84.219 0.09 1
  85.065 0.58 6
  85.102 26.55 265
  85.179 0.29 3
  85.517 0.10 1
  86.105 1.68 17
  87.045 1.20 12
  87.081 1.99 20
  88.052 100.00 999
  88.129 0.91 9
  88.235 0.22 2
  88.515 0.27 3
  88.817 0.16 2
  89.059 10.91 109
  89.139 0.21 2
  89.502 0.12 1
  89.586 0.08 1
  90.060 0.59 6
  91.057 0.17 2
  93.071 0.38 4
  95.086 0.20 2
  97.065 1.78 18
  97.102 1.44 14
  98.073 2.42 24
  98.109 1.01 10
  99.043 0.23 2
  99.078 0.25 3
  100.053 0.30 3
  101.060 96.33 962
  101.098 0.99 10
  101.556 0.26 3
  101.896 0.18 2
  102.066 10.09 101
  102.151 0.16 2
  102.337 0.09 1
  102.627 0.09 1
  102.673 0.09 1
  103.070 0.92 9
  107.085 0.22 2
  108.094 1.61 16
  109.102 20.32 203
  109.183 0.23 2
  110.105 1.82 18
  111.081 3.08 31
  112.085 0.22 2
  115.076 11.14 111
  116.080 0.88 9
  125.097 1.01 10
  126.104 0.52 5
  127.112 24.40 244
  127.204 0.27 3
  127.270 0.14 1
  128.116 2.21 22
  129.092 11.40 114
  130.095 0.93 9
  143.107 4.26 43
  144.111 0.45 4
  145.122 0.57 6
  157.123 0.63 6
  172.146 0.50 5
//