MassBank Record: MSJ00103

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

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

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: 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$NAME: (S)-4-methyloctadecanal
CH$COMPOUND_CLASS: Synthetic compound
CH$FORMULA: C19H38O
CH$EXACT_MASS: 282.29230000000001155058271251618862152099609375
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
//