ACCESSION: MSBNK-MSSJ-MSJ00625
RECORD_TITLE: (4S)-Ethyl 4-methylheptanoate; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.08
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Kazuaki Akasaka, 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 127.11229.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-Ethyl 4-methylheptanoate
CH$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-/m0/s1
CH$LINK: INCHIKEY NYSADWJQUICPEE-VIFPVBQESA-N
CH$LINK: PUBCHEM CID:92981437

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 320 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$SPLASH: splash10-0f9l-9200000000-eb33bec9570c7ec9fd88
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  26.017 1.03 10
  27.025 20.54 205
  27.069 0.21 2
  27.099 0.12 1
  28.007 1.63 16
  28.032 6.40 64
  28.079 0.11 1
  29.004 1.19 12
  29.040 43.40 434
  29.084 0.43 4
  29.145 0.11 1
  29.266 0.11 1
  29.505 0.08 1
  30.012 0.27 3
  30.045 1.14 11
  31.020 1.63 16
  31.991 0.72 7
  39.025 10.93 109
  39.078 0.14 1
  39.115 0.08 1
  40.032 2.01 20
  41.040 41.37 413
  41.093 0.41 4
  41.165 0.10 1
  41.286 0.11 1
  41.325 0.13 1
  42.012 4.14 41
  42.048 8.62 86
  42.139 0.09 1
  42.279 0.09 1
  42.337 0.09 1
  43.020 9.75 97
  43.056 49.26 492
  43.110 0.51 5
  43.341 0.14 1
  43.380 0.16 2
  43.560 0.09 1
  43.600 0.10 1
  43.638 0.09 1
  43.806 0.10 1
  43.844 0.09 1
  43.859 0.10 1
  44.026 0.56 6
  44.059 1.71 17
  44.086 0.10 1
  44.111 0.10 1
  44.999 0.96 10
  45.035 14.74 147
  45.085 0.17 2
  45.130 0.09 1
  46.039 0.34 3
  47.051 0.12 1
  51.025 0.64 6
  52.032 0.41 4
  53.040 4.47 45
  54.048 1.87 19
  55.020 7.02 70
  55.056 44.28 442
  55.117 0.45 4
  55.202 0.10 1
  55.377 0.12 1
  55.421 0.13 1
  55.640 0.10 1
  55.670 0.09 1
  55.692 0.08 1
  56.027 5.85 58
  56.063 11.84 118
  56.122 0.19 2
  56.168 0.11 1
  57.035 5.62 56
  57.071 19.85 198
  57.133 0.23 2
  58.042 0.54 5
  58.075 0.89 9
  59.051 7.32 73
  60.022 24.92 249
  60.053 0.42 4
  60.409 0.10 1
  61.030 20.45 204
  61.092 0.24 2
  62.033 0.49 5
  63.032 0.11 1
  65.041 0.56 6
  66.047 0.25 2
  67.056 4.09 41
  68.063 0.89 9
  69.035 2.38 24
  69.071 13.59 136
  69.103 0.17 2
  69.190 0.09 1
  70.043 18.01 180
  70.078 3.44 34
  71.048 1.52 15
  71.087 6.25 62
  71.157 0.10 1
  72.055 0.13 1
  72.090 0.31 3
  73.030 31.45 314
  73.066 1.57 16
  73.407 0.11 1
  74.037 15.13 151
  74.071 0.25 2
  74.155 0.09 1
  75.045 4.29 43
  76.045 0.20 2
  77.040 0.34 3
  79.056 0.53 5
  80.063 0.14 1
  81.071 1.17 12
  82.043 0.23 2
  82.079 2.01 20
  83.050 15.16 151
  83.087 13.57 136
  84.056 1.86 19
  84.094 7.30 73
  84.175 0.15 2
  85.065 0.48 5
  85.102 26.87 268
  85.179 0.31 3
  85.510 0.11 1
  85.560 0.10 1
  85.914 0.11 1
  86.106 1.62 16
  87.045 1.19 12
  87.082 2.10 21
  88.053 100.00 999
  88.129 0.96 10
  88.390 0.24 2
  88.516 0.28 3
  88.822 0.16 2
  89.059 10.98 110
  89.136 0.22 2
  89.524 0.12 1
  89.569 0.10 1
  90.061 0.65 7
  91.057 0.17 2
  93.071 0.47 5
  95.087 0.26 3
  97.066 2.01 20
  97.102 1.47 15
  98.073 2.54 25
  98.110 0.95 9
  99.046 0.16 2
  99.079 0.22 2
  100.052 0.24 2
  101.061 98.07 980
  101.142 0.93 9
  101.258 0.20 2
  101.421 0.23 2
  101.555 0.27 3
  101.891 0.18 2
  102.066 10.46 105
  102.153 0.16 2
  102.241 0.15 2
  102.632 0.10 1
  102.668 0.08 1
  103.070 0.89 9
  107.086 0.22 2
  108.094 1.59 16
  109.102 20.44 204
  109.186 0.25 3
  110.105 1.73 17
  111.081 2.98 30
  111.926 0.09 1
  115.076 10.83 108
  116.080 0.83 8
  125.097 0.97 10
  126.104 0.56 6
  127.112 25.48 255
  127.202 0.30 3
  128.116 2.13 21
  129.092 11.25 112
  130.095 0.86 9
  143.107 4.29 43
  144.111 0.42 4
  145.123 0.64 6
  157.122 0.62 6
  172.146 0.57 6
//