MassBank Record: MSJ00101



 (R)-4-methyloctadecanal; GC-EI-TOF; MS; positive; EI; M+*. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00101
RECORD_TITLE: (R)-4-methyloctadecanal; GC-EI-TOF; MS; positive; EI; M+*.
DATE: 2019.02.08
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. 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-pentacosanol. Tetrahedron. 2015 Jun 17;71(24):4102-15. doi: 10.10.1016/j.tet2015.04.107
COMMENT: JMS-T100GCV is a reflectron TOF MS. Temperature of the ion source and GC-transfer line was 250 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 238.2661.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: (R)-4-methyloctadecanal CH$COMPOUND_CLASS: Synthetic compound CH$FORMULA: C19H38O CH$EXACT_MASS: 282.2923 CH$SMILES: CCCCCCCCCCCCCC[C@@H](C)CCC=O CH$IUPAC: InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(2)17-15-18-20/h18-19H,3-17H2,1-2H3/t19-/m1/s1 CH$LINK: INCHIKEY JBGJNZXYIIAYDM-LJQANCHMSA-N CH$LINK: PUBCHEM CID:132560103
AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatography. AC$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 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 50 C for 4 min. From 70 C to 325 C at 30 C/min and held at 0.833 min. AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C AC$CHROMATOGRAPHY: RETENTION_TIME 11.13 min
PK$SPLASH: splash10-0a4l-9000000000-67940339a3a9e1c6388a PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 27.024 11 113 28.007 1 12 28.032 3 34 29.004 3 33 29.040 45 445 30.044 1 12 31.019 1 8 31.991 1 5 39.025 8 84 40.032 2 19 41.040 87 869 41.093 1 8 42.047 14 145 43.019 8 78 43.056 100 999 43.110 1 10 44.028 12 124 44.059 3 34 45.035 2 17 53.040 5 45 54.048 5 51 55.020 1 10 55.056 64 640 55.117 1 6 56.063 70 704 56.125 1 6 57.035 14 137 57.071 88 884 58.043 7 67 58.075 4 38 59.049 1 6 65.040 1 9 66.048 1 7 67.056 19 185 68.063 8 83 69.071 38 381 70.079 14 143 71.051 2 18 71.087 23 232 72.059 3 32 72.091 1 13 77.040 1 6 79.056 2 20 80.064 2 18 81.072 21 210 82.079 26 261 83.051 1 9 83.087 19 187 84.094 6 64 85.067 15 145 85.103 13 130 86.071 1 11 86.106 1 9 87.082 1 8 93.072 1 9 94.079 1 9 95.087 18 181 96.095 10 104 97.103 13 130 98.110 3 29 99.082 1 6 99.119 2 23 100.090 1 11 101.097 1 5 109.103 4 43 110.111 4 38 111.119 7 68 112.125 2 19 113.134 1 12 123.119 2 19 124.126 1 13 125.135 2 22 126.142 1 9 127.150 1 7 137.135 1 7 138.142 1 8 139.151 1 9 140.158 1 5 152.159 1 5 153.167 1 5 154.174 1 6 180.190 1 5 182.206 2 20 210.237 2 24 223.245 1 13 236.251 1 7 238.268 3 31 239.272 1 8 264.283 1 6 //