ACCESSION: MSBNK-MSSJ-MSJ00587
RECORD_TITLE: (5S,11R)-5,11-Dimethyl-8-pentacosanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.25
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: 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 283.3001.
COMMENT: Stereochemistry of the C8 atom is not determined.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (5S,11R)-5,11-Dimethyl-8-pentacosanol
CH$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-AJRFNQODSA-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$SPLASH: splash10-0apl-9100000000-ca04d8e279390f3a62fc
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  27.024 2.05 21
  28.007 1.14 11
  28.032 0.64 6
  29.040 8.73 87
  31.019 0.55 6
  31.990 0.46 5
  39.025 1.51 15
  40.032 0.46 5
  41.040 27.54 275
  41.139 0.19 2
  42.047 5.14 51
  43.019 1.31 13
  43.056 64.93 649
  43.109 0.70 7
  44.027 1.43 14
  44.059 2.05 20
  45.035 1.35 14
  53.040 1.19 12
  54.048 2.15 22
  55.055 49.70 497
  55.116 0.58 6
  55.159 0.29 3
  56.063 37.60 376
  56.168 0.26 3
  57.035 5.06 51
  57.071 76.11 760
  58.042 3.82 38
  58.075 3.13 31
  59.050 1.33 13
  67.055 7.61 76
  68.063 4.14 41
  69.071 100.00 999
  69.480 0.34 3
  69.734 0.21 2
  69.766 0.18 2
  70.043 0.34 3
  70.078 20.57 205
  71.050 2.14 21
  71.087 29.26 292
  72.058 0.78 8
  72.090 1.49 15
  73.049 1.54 15
  79.055 0.98 10
  80.063 0.97 10
  81.071 11.41 114
  82.078 9.99 100
  83.087 69.68 696
  83.493 0.23 2
  83.538 0.24 2
  83.846 0.23 2
  84.092 9.38 94
  85.066 3.29 33
  85.102 21.23 212
  85.234 0.20 2
  86.072 0.39 4
  86.106 1.28 13
  87.080 0.63 6
  95.087 9.78 98
  96.094 4.83 48
  97.102 42.44 424
  98.109 10.12 101
  99.117 8.53 85
  100.089 0.56 6
  100.121 0.62 6
  101.097 0.63 6
  109.102 3.37 34
  110.109 1.80 18
  111.118 22.01 220
  112.124 5.29 53
  113.133 2.87 29
  114.139 0.38 4
  123.118 1.66 17
  124.125 1.66 17
  125.133 23.73 237
  126.138 2.76 28
  127.149 1.56 16
  133.014 0.33 3
  135.064 0.41 4
  137.134 0.55 5
  138.140 0.71 7
  139.149 4.46 45
  140.156 1.42 14
  141.128 0.40 4
  141.164 1.10 11
  142.136 4.95 49
  143.144 42.82 428
  144.147 4.24 42
  145.152 0.34 3
  147.066 0.31 3
  151.149 0.34 3
  152.156 0.34 3
  153.165 2.14 21
  154.172 1.45 15
  155.179 0.87 9
  157.160 0.47 5
  167.180 1.30 13
  168.188 0.59 6
  169.196 0.60 6
  180.188 0.98 10
  181.195 2.12 21
  182.203 1.79 18
  183.210 0.73 7
  191.002 0.39 4
  195.212 0.89 9
  196.219 1.64 16
  197.226 0.82 8
  207.034 3.17 32
  208.034 0.70 7
  209.031 0.37 4
  209.228 0.49 5
  210.235 1.58 16
  211.240 0.37 4
  222.235 1.75 17
  223.242 4.35 43
  224.249 2.01 20
  225.256 0.82 8
  236.253 0.31 3
  238.266 4.40 44
  239.272 1.78 18
  240.276 0.26 3
  252.282 1.07 11
  253.018 0.58 6
  253.287 0.39 4
  254.014 0.21 2
  264.282 0.87 9
  265.289 1.21 12
  266.293 0.29 3
  280.315 0.28 3
  281.052 0.91 9
  281.284 0.31 3
  282.292 0.29 3
  283.300 31.96 319
  284.303 6.60 66
  285.306 0.75 8
  320.343 0.42 4
  321.351 0.90 9
  322.356 0.41 4
  331.064 0.31 3
  336.375 0.61 6
  341.018 0.42 4
  350.390 0.90 9
  351.391 0.29 3
  355.073 0.26 3
  378.423 9.22 92
  379.425 2.62 26
  380.428 0.40 4
  429.085 0.31 3
//