MassBank Record: MSBNK-MSSJ-MSJ00103
ACCESSION: MSBNK-MSSJ-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
//
