ACCESSION: MSBNK-MSSJ-MSJ00077
RECORD_TITLE: (5R,11S)-5,11-dimethylpentacosane; GC-EI-TOF; MS; positive; EI
DATE: 2019.01.25
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, Akasak K. Pheromone synthesis. Part 256: Synthesis of the four stereoisomers of 5,11-dimethylpentacosane, a new sex pheromone component of the male Galleria mellonella (L.), with high stereochemical purities as determined by the derivatization-HPLC analysis of the eight stereoisomers of 5,11-dimethyl-8-pentacosanolq. Tetrahedron. 2015 Jun 17;71(24):4102-15. doi: 10.10.1016/j.tet2015.04.107
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.
COMMENT: The authors used a reflectron time-of-flight mass spectrometer.Resolving power (FWHM, nominal) was 7000. Postrum adjustment with known mass, 323.3678.

CH$NAME: (5R,11S)-5,11-dimethylpentacosane
CH$COMPOUND_CLASS: Synthetic compounds
CH$FORMULA: C₂₇H₅₆
CH$EXACT_MASS: 380.4382
CH$SMILES: C[C@H](CCCC)CCCCC[C@@H](C)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C27H56/c1-5-7-9-10-11-12-13-14-15-16-17-19-23-27(4)25-21-18-20-24-26(3)22-8-6-2/h26-27H,5-25H2,1-4H3/t26-,27+/m1/s1
CH$LINK: INCHIKEY RETRLYXBFORKRP-SXOMAYOGSA-N
CH$LINK: PUBCHEM CID:145994443

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A(USA)
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 5 ppm
AC$CHROMATOGRAPHY: CARRIER_GAS He, Flow rate 1.5 mL/min.
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Ramped at 70 C for 4 min. From 70 C to 325 C at 30 C/min and held at 325 C for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.87 min

PK$SPLASH: splash10-0a4l-9100000000-7caf3f17aa00fa891fcf
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  27.025 2 17
  29.04 7 73
  39.025 1 13
  41.04 22 216
  42.048 6 58
  43.056 86 862
  44.059 3 27
  53.04 1 8
  54.048 2 15
  55.056 28 277
  56.063 18 183
  57.071 100 999
  58.075 4 42
  67.056 2 24
  68.063 3 26
  69.071 21 205
  70.079 12 118
  71.087 62 621
  72.09 3 33
  81.072 1 15
  82.079 2 24
  83.087 12 121
  84.095 24 240
  85.103 67 669
  86.106 4 42
  95.087 1 7
  96.095 2 21
  97.103 11 109
  98.11 5 53
  99.118 16 159
  100.122 1 11
  110.11 1 7
  111.118 5 51
  112.125 3 33
  113.134 10 103
  114.137 1 8
  124.126 2 18
  125.134 8 77
  126.14 2 24
  127.149 7 75
  128.153 1 7
  139.149 1 11
  140.157 4 38
  141.165 6 56
  142.168 1 6
  153.165 1 7
  154.173 3 32
  155.18 6 59
  156.184 1 6
  167.18 1 6
  169.196 2 21
  182.204 8 81
  183.212 16 161
  184.215 2 21
  196.22 3 25
  197.227 2 18
  207.034 1 6
  211.243 1 10
  223.242 1 9
  224.251 12 120
  225.258 9 95
  226.262 1 14
  238.266 1 9
  239.273 1 13
  253.29 1 8
  267.305 1 7
  281.321 1 7
  294.329 1 13
  295.336 3 34
  296.34 1 7
  322.36 3 25
  323.368 10 96
  324.371 2 23
  337.383 1 9
  351.399 2 19
  365.415 3 30
  366.418 1 8
  380.438 1 6
//