MassBank Record: MSJ00079



 (5S,11S)-5,11-dimethylpentacosane; GC-EI-TOF; MS; positive; EI 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00079
RECORD_TITLE: (5S,11S)-5,11-dimethylpentacosane; GC-EI-TOF; MS; positive; EI
DATE: 2019.01.31
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$NAME: (5S,11S)-5,11-dimethylpentacosane CH$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-/m0/s1 CH$LINK: INCHIKEY RETRLYXBFORKRP-SVBPBHIXSA-N
AC$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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent), Length 30 m, I.D. 0.32 mm, Thickness 0.25 micrometer. AC$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$SPLASH: splash10-0a4l-9100000000-41f48c8ae3bfc7e35732 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 27.025 2 17 29.04 7 74 39.025 1 13 41.04 21 215 42.048 6 58 43.056 86 864 44.059 3 27 53.04 1 8 54.048 2 15 55.056 28 278 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 12 117 71.087 62 617 72.09 3 33 81.072 2 15 82.079 2 24 83.087 12 122 84.095 24 241 85.103 66 663 86.106 4 42 95.087 1 8 96.095 2 21 97.103 11 109 98.11 5 53 99.118 16 160 100.122 1 11 110.11 1 8 111.118 5 51 112.125 3 34 113.134 10 104 114.137 1 8 124.126 2 18 125.134 8 78 126.14 2 24 127.149 7 75 128.153 1 7 139.149 1 11 140.157 4 38 141.165 6 55 142.168 1 5 153.165 1 8 154.173 3 33 155.18 6 59 156.184 1 7 167.18 1 5 168.188 1 5 169.196 2 21 182.204 8 81 183.212 16 160 184.215 2 22 196.22 3 26 197.227 2 18 211.243 1 10 223.242 1 9 224.251 12 120 225.258 9 94 226.262 1 14 238.266 1 9 239.274 1 13 253.289 1 9 267.305 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 //

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