ACCESSION: MSBNK-MSSJ-MSJ00588
RECORD_TITLE: (5S,11S)-5,11-Dimethyl-8-pentacosanol; 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: 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 283.30009.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (5S,11S)-5,11-Dimethyl-8-pentacosanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₇H₅₆O
CH$EXACT_MASS: 396.43312
CH$SMILES: C[C@@H](CCCC)CCC(O)CC[C@@H](C)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C27H56O/c1-5-7-9-10-11-12-13-14-15-16-17-18-20-26(4)22-24-27(28)23-21-25(3)19-8-6-2/h25-28H,5-24H2,1-4H3/t25-,26-,27?/m0/s1
CH$LINK: INCHIKEY QJEYAPBSGAILOO-TXIPYEPDSA-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 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 12.37 min.

PK$SPLASH: splash10-0apl-9100000000-ccfa3758ea554365e7b1
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  27.024 2.07 21
  28.007 1.28 13
  28.032 0.71 7
  29.040 8.88 89
  30.044 0.34 3
  31.020 0.6 6
  31.990 0.56 6
  39.024 1.53 15
  40.032 0.58 6
  41.040 27.51 275
  41.092 0.33 3
  42.047 5.2 52
  43.019 1.44 14
  43.056 64.85 648
  43.108 0.69 7
  44.027 1.39 14
  44.059 2.09 21
  45.035 1.32 13
  53.040 1.18 12
  54.048 2.18 22
  55.056 49.8 497
  55.160 0.27 3
  56.063 37.65 376
  57.035 5.1 51
  57.071 76.99 769
  57.402 0.2 2
  58.042 3.79 38
  58.074 3.15 31
  59.050 1.31 13
  67.056 7.93 79
  68.063 4.27 43
  69.071 100 999
  69.138 1.02 10
  69.232 0.27 3
  69.442 0.25 3
  69.480 0.29 3
  70.043 0.3 3
  70.078 20.7 207
  71.050 2.34 23
  71.087 29.56 295
  72.057 0.8 8
  72.090 1.56 16
  73.049 1.67 17
  79.056 0.95 9
  80.063 1 10
  81.071 11.45 114
  82.078 10.05 100
  83.050 0.36 4
  83.087 69.75 697
  83.499 0.23 2
  84.093 9.46 94
  84.164 0.26 3
  85.066 3.36 34
  85.102 21.41 214
  86.072 0.32 3
  86.105 1.29 13
  87.081 0.7 7
  93.071 0.52 5
  95.087 9.72 97
  96.094 4.93 49
  97.102 42.44 424
  97.183 0.55 6
  98.109 10.44 104
  98.178 0.24 2
  99.118 8.69 87
  100.089 0.54 5
  100.121 0.57 6
  101.096 0.59 6
  109.102 3.48 35
  110.109 1.82 18
  111.118 21.96 219
  111.203 0.27 3
  112.124 5.37 54
  113.133 2.87 29
  123.118 1.77 18
  124.125 1.67 17
  125.133 23.74 237
  126.138 2.7 27
  127.149 1.56 16
  135.064 0.51 5
  137.134 0.54 5
  138.141 0.67 7
  139.149 4.51 45
  140.155 1.47 15
  141.129 0.45 5
  141.164 1.12 11
  142.136 4.88 49
  143.144 43.13 431
  144.148 4.22 42
  145.150 0.3 3
  151.148 0.41 4
  153.165 2.05 21
  154.172 1.43 14
  155.179 0.87 9
  157.160 0.4 4
  167.181 1.3 13
  168.188 0.62 6
  169.196 0.64 6
  180.187 0.87 9
  181.196 2 20
  182.203 1.8 18
  183.210 0.75 8
  191.001 0.46 5
  194.201 0.37 4
  195.212 0.89 9
  196.219 1.6 16
  197.225 0.84 8
  207.033 3.42 34
  208.033 0.7 7
  209.033 0.4 4
  209.226 0.59 6
  210.235 1.51 15
  211.240 0.37 4
  222.235 1.82 18
  223.242 4.29 43
  224.249 1.96 20
  225.257 0.83 8
  238.266 4.46 45
  239.272 1.76 18
  252.282 1.05 10
  253.018 0.64 6
  253.289 0.28 3
  264.280 0.91 9
  265.289 1.22 12
  280.319 0.26 3
  281.053 0.96 10
  281.285 0.35 4
  283.300 32.24 322
  284.303 6.62 66
  285.306 0.74 7
  320.345 0.39 4
  321.350 0.85 9
  322.363 0.36 4
  331.067 0.3 3
  336.375 0.62 6
  341.020 0.48 5
  350.391 0.98 10
  378.422 9.28 93
  379.426 2.6 26
  380.428 0.4 4
  429.090 0.32 3
//