MassBank Record: MSJ00103



 (S)-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: MSJ00103
RECORD_TITLE: (S)-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$NAME: (S)-4-methyloctadecanal CH$COMPOUND_CLASS: Synthetic compound CH$FORMULA: C19H38O CH$EXACT_MASS: 282.2923 CH$SMILES: C[C@@H](CCCCCCCCCCCCCC)CCC=O CH$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-/m0/s1 CH$LINK: INCHIKEY JBGJNZXYIIAYDM-IBGZPJMESA-N
AC$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-9000000000-38842e560db685624e43 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 27.024 11 114 28.006 1 11 28.032 3 34 29.003 3 33 29.040 45 448 30.044 1 11 31.019 1 9 39.024 9 86 40.031 2 19 41.040 87 867 41.092 1 8 42.047 14 143 43.019 8 78 43.055 100 999 43.109 1 10 44.027 13 125 44.059 3 31 45.034 2 17 53.040 5 46 54.047 5 51 55.019 1 10 55.055 64 644 55.116 1 6 56.062 70 699 56.124 1 7 57.034 14 138 57.070 88 877 58.042 7 67 58.074 3 34 59.048 1 6 65.039 1 9 66.047 1 7 67.055 19 187 68.062 8 81 69.070 38 380 70.078 14 139 71.050 2 17 71.086 23 225 72.058 3 31 72.089 1 12 77.039 1 6 79.055 2 20 80.062 2 18 81.070 21 206 82.078 26 257 83.050 1 10 83.086 18 183 84.093 6 61 85.065 14 144 85.101 13 128 86.070 1 10 86.105 1 7 87.080 1 9 93.070 1 9 94.078 1 9 95.086 18 179 96.093 10 101 97.101 13 126 98.108 3 29 99.081 1 6 99.117 2 21 100.088 1 10 109.101 4 42 110.109 4 38 111.117 7 66 112.124 2 18 113.132 1 11 123.117 2 19 124.125 1 12 125.133 2 22 126.139 1 8 127.148 1 6 137.132 1 8 138.140 1 7 139.149 1 9 140.156 1 5 152.156 1 5 153.164 1 5 154.172 1 6 180.187 1 5 182.203 2 19 210.234 2 23 223.241 1 13 236.249 1 6 238.264 3 30 239.268 1 7 264.279 1 6 //