MassBank Record: MSJ00101

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(R)-4-methyloctadecanal; GC-EI-TOF; MS; positive; EI; M+*.

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 238.2661.
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: 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: 282.29230000000001155058271251618862152099609375
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
//