ACCESSION: MSBNK-MSSJ-MSJ00585
RECORD_TITLE: (5R,11R)-5,11-Dimethyl-8-pentacosanol; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.02.24
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$NAME: (5R,11R)-5,11-Dimethyl-8-pentacosanol
CH$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?/m1/s1
CH$LINK: INCHIKEY QJEYAPBSGAILOO-QMMNWOAZSA-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$SPLASH: splash10-0apl-9200000000-5b86c32855e7f816e00d
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  27.024 2.03 20
  28.006 1.28 13
  28.032 0.68 7
  29.040 8.52 85
  30.045 0.28 3
  31.019 0.54 5
  31.990 0.51 5
  39.024 1.54 15
  40.032 0.48 5
  41.040 26.9 269
  41.090 0.34 3
  41.129 0.22 2
  41.345 0.14 1
  42.047 4.93 49
  42.091 0.17 2
  43.019 1.32 13
  43.055 63.44 634
  43.181 0.25 3
  43.335 0.20 2
  43.380 0.18 2
  43.585 0.17 2
  43.620 0.24 2
  43.837 0.17 2
  44.027 1.45 14
  44.059 2.02 20
  44.113 0.14 1
  45.034 1.28 13
  53.040 1.11 11
  54.047 2.13 21
  55.055 49.10 490
  55.115 0.58 6
  55.202 0.17 2
  55.385 0.16 2
  55.676 0.17 2
  56.063 37.37 373
  56.124 0.43 4
  57.034 5.12 51
  57.071 76.34 763
  57.132 0.86 9
  57.214 0.15 1
  57.442 0.25 2
  57.473 0.18 2
  57.700 0.15 1
  57.736 0.18 2
  57.976 0.16 2
  58.042 3.83 38
  58.074 3.14 31
  59.050 1.3 13
  59.084 0.14 1
  65.042 0.26 3
  66.048 0.26 3
  67.055 7.67 77
  68.062 4.16 42
  69.071 100 999
  69.137 1.01 10
  69.422 0.27 3
  69.482 0.29 3
  69.762 0.24 2
  69.785 0.23 2
  70.077 20.63 206
  70.376 0.23 2
  70.406 0.17 2
  71.050 2.30 23
  71.086 29.14 291
  71.159 0.40 4
  71.212 0.18 2
  72.058 0.83 8
  72.090 1.47 15
  73.048 1.76 18
  79.055 1.02 10
  80.062 1 10
  81.071 11.39 114
  82.078 10.36 104
  82.160 0.19 2
  83.086 68.47 684
  83.263 0.21 2
  83.511 0.24 2
  83.795 0.16 2
  83.851 0.17 2
  83.883 0.16 2
  84.092 9.17 92
  84.173 0.29 3
  84.490 0.17 2
  84.851 0.16 2
  85.066 3.5 35
  85.102 21.17 211
  85.230 0.26 3
  85.526 0.16 2
  86.070 0.34 3
  86.105 1.35 13
  87.081 0.62 6
  93.071 0.49 5
  94.079 0.35 3
  95.086 9.71 97
  95.144 0.16 2
  96.005 0.31 3
  96.093 4.81 48
  97.102 42.01 420
  97.603 0.12 1
  98.108 10.1 101
  98.188 0.17 2
  99.081 0.39 4
  99.117 8.45 84
  100.089 0.57 6
  100.121 0.64 6
  101.096 0.59 6
  109.102 3.4 34
  110.109 1.88 19
  111.117 22.11 221
  111.272 0.25 2
  112.124 5.31 53
  113.097 0.24 2
  113.133 2.86 29
  114.105 0.21 2
  114.140 0.37 4
  115.113 0.28 3
  123.117 1.74 17
  124.125 1.66 17
  125.133 23.27 233
  125.596 0.12 1
  125.664 0.15 1
  126.137 2.77 28
  127.149 1.57 16
  127.899 0.14 1
  127.986 0.21 2
  133.015 0.38 4
  135.064 0.49 5
  137.134 0.58 6
  138.139 0.72 7
  139.149 4.52 45
  140.156 1.44 14
  141.163 1.14 11
  142.136 4.95 49
  143.144 42.94 429
  143.672 0.17 2
  144.097 0.13 1
  144.147 4.13 41
  145.150 0.28 3
  147.066 0.37 4
  151.147 0.44 4
  152.156 0.41 4
  153.164 2.12 21
  154.171 1.43 14
  155.179 0.81 8
  157.159 0.47 5
  165.174 0.20 2
  166.171 0.17 2
  167.180 1.32 13
  168.187 0.69 7
  169.193 0.64 6
  171.900 0.12 1
  176.984 0.22 2
  180.188 0.91 9
  181.195 2.02 20
  182.203 1.86 19
  183.211 0.72 7
  191.001 0.48 5
  193.012 0.13 1
  194.206 0.24 2
  195.059 0.15 2
  195.211 0.89 9
  196.218 1.67 17
  197.226 0.86 9
  199.202 0.24 2
  207.033 3.79 38
  208.033 0.74 7
  209.030 0.40 4
  209.227 0.54 5
  210.234 1.58 16
  210.304 0.13 1
  211.240 0.38 4
  222.235 1.79 18
  223.242 4.23 42
  224.249 1.97 20
  225.257 0.85 8
  236.248 0.24 2
  237.253 0.25 2
  238.266 4.39 44
  239.271 1.84 18
  240.275 0.30 3
  248.974 0.14 1
  252.280 1.05 10
  253.018 0.72 7
  253.288 0.33 3
  254.019 0.22 2
  264.281 0.81 8
  265.288 1.18 12
  266.296 0.30 3
  266.997 0.19 2
  278.302 0.20 2
  280.315 0.17 2
  281.052 1.03 10
  281.284 0.46 5
  282.051 0.30 3
  282.289 0.34 3
  283.051 0.18 2
  283.300 32.51 325
  284.059 0.14 1
  284.134 0.16 2
  284.303 6.71 67
  284.389 0.15 1
  285.308 0.68 7
  293.324 0.14 1
  297.314 0.17 2
  320.345 0.39 4
  321.351 0.84 8
  322.360 0.38 4
  324.994 0.19 2
  327.038 0.18 2
  329.067 0.16 2
  331.061 0.37 4
  336.373 0.68 7
  337.372 0.25 2
  341.020 0.49 5
  342.015 0.19 2
  346.087 0.20 2
  350.391 0.97 10
  351.397 0.32 3
  355.072 0.28 3
  378.423 9.62 96
  379.426 2.77 28
  380.430 0.42 4
  403.095 0.16 2
  405.084 0.23 2
  429.094 0.32 3
//