ACCESSION: MSBNK-MSSJ-MSJ00586
RECORD_TITLE: (5R,11S)-5,11-Dimethyl-8-pentacosanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.26
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$NAME: (5R,11S)-5,11-Dimethyl-8-pentacosanol
CH$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?/m1/s1
CH$LINK: INCHIKEY QJEYAPBSGAILOO-JZGSEIKYSA-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$SPLASH: splash10-0apl-9100000000-f5d98cd53568574956cc
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  27.024 2.09 21
  28.006 1.47 15
  28.032 0.61 6
  29.040 8.55 85
  31.019 0.52 5
  31.990 0.58 6
  39.025 1.56 16
  40.031 0.58 6
  41.040 27.19 272
  41.088 0.36 4
  42.047 5.19 52
  43.019 1.46 15
  43.056 64.21 641
  43.148 0.38 4
  44.027 1.40 14
  44.059 1.99 20
  45.034 1.37 14
  53.040 1.17 12
  54.048 2.17 22
  55.055 49.78 497
  55.112 0.54 5
  55.158 0.29 3
  56.063 37.34 373
  57.035 5.16 52
  57.071 75.95 759
  58.042 3.84 38
  58.074 3.09 31
  59.050 1.32 13
  67.055 7.56 76
  68.063 4.16 42
  69.071 100.00 999
  69.139 1.03 10
  69.428 0.27 3
  69.487 0.32 3
  70.040 0.38 4
  70.078 20.30 203
  71.050 2.33 23
  71.086 29.01 290
  71.154 0.37 4
  72.058 0.86 9
  72.090 1.50 15
  73.048 2.01 20
  79.056 1.03 10
  80.063 0.96 10
  81.071 11.44 114
  82.078 9.92 99
  83.051 0.43 4
  83.086 68.42 683
  83.216 0.41 4
  84.092 9.24 92
  84.174 0.28 3
  85.066 3.36 34
  85.102 21.03 210
  85.162 0.32 3
  86.106 1.27 13
  87.081 0.70 7
  95.086 9.56 96
  96.094 4.77 48
  97.102 42.44 424
  97.245 0.28 3
  98.109 10.15 101
  99.117 8.34 83
  100.120 0.63 6
  101.097 0.65 7
  109.102 3.29 33
  110.109 1.83 18
  111.118 22.20 222
  111.206 0.30 3
  112.124 5.21 52
  113.132 2.74 27
  114.138 0.43 4
  123.117 1.67 17
  124.125 1.65 17
  125.133 23.51 235
  126.138 2.68 27
  127.149 1.56 16
  133.015 0.45 4
  135.064 0.58 6
  137.134 0.64 6
  138.141 0.72 7
  139.149 4.41 44
  140.155 1.50 15
  141.164 1.12 11
  142.136 4.82 48
  143.144 42.76 427
  143.315 0.26 3
  144.148 3.97 40
  153.164 1.99 20
  154.172 1.38 14
  155.179 0.82 8
  157.159 0.52 5
  167.181 1.24 12
  168.189 0.59 6
  169.195 0.63 6
  180.188 0.97 10
  181.196 1.98 20
  182.203 1.87 19
  183.209 0.77 8
  191.002 0.56 6
  195.211 0.96 10
  196.219 1.69 17
  197.225 0.81 8
  207.033 4.22 42
  208.035 0.89 9
  209.032 0.54 5
  209.228 0.49 5
  210.234 1.56 16
  211.239 0.34 3
  222.235 1.72 17
  223.242 4.36 44
  224.249 2.03 20
  225.256 0.86 9
  238.266 4.27 43
  239.271 1.76 18
  252.282 1.06 11
  253.017 0.76 8
  264.282 0.88 9
  265.288 1.22 12
  281.052 1.12 11
  281.286 0.41 4
  283.300 32.31 323
  284.303 6.43 64
  285.308 0.64 6
  320.339 0.34 3
  321.352 0.86 9
  322.361 0.39 4
  331.067 0.32 3
  336.374 0.59 6
  341.020 0.50 5
  342.014 0.24 2
  350.389 0.99 10
  351.396 0.37 4
  378.422 9.43 94
  379.426 2.56 26
  380.427 0.37 4
  429.089 0.38 4
//