MassBank Record: MSBNK-MSSJ-MSJ00101
ACCESSION: MSBNK-MSSJ-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
//
