MassBank Record: MSBNK-MSSJ-MSJ00093
ACCESSION: MSBNK-MSSJ-MSJ00093
RECORD_TITLE: (R)-3-methyl-1-heptanol; 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 84.0939.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.
CH$NAME: (R)-3-methyl-1-heptanol
CH$COMPOUND_CLASS: Synthetic compound; Alkyl alcohol
CH$FORMULA: C8H18O
CH$EXACT_MASS: 130.1358
CH$SMILES: CCCC[C@@H](C)CCO
CH$IUPAC: InChI=1S/C8H18O/c1-3-4-5-8(2)6-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
CH$LINK: CHEMSPIDER
29365484
CH$LINK: INCHIKEY
MUPPEBVXFKNMCI-MRVPVSSYSA-N
CH$LINK: PUBCHEM
CID:12490718
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.44 min
PK$SPLASH: splash10-055f-9000000000-aaa7d258402924807773
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
26.016 2 20
27.024 48 484
28.006 4 35
28.032 9 93
29.003 7 75
29.040 52 515
29.083 1 5
30.011 1 7
30.043 1 11
31.019 61 613
31.990 1 15
32.023 1 7
38.016 1 8
39.024 35 353
40.031 6 60
41.040 100 999
41.092 1 9
42.011 1 6
42.047 35 351
43.019 6 63
43.055 93 931
43.109 1 9
44.027 3 30
44.059 3 30
45.035 7 69
46.042 1 15
50.016 1 6
51.024 2 20
52.032 1 9
53.040 9 85
54.047 4 39
55.055 93 930
55.116 1 9
56.063 49 493
57.035 6 63
57.070 25 246
58.074 1 10
59.050 2 22
65.040 1 10
67.055 4 39
68.063 2 21
69.071 29 285
70.078 56 555
70.145 1 5
71.050 1 12
71.084 5 52
73.065 1 9
77.040 1 6
79.056 1 6
81.071 1 8
82.078 2 23
83.086 18 183
84.094 42 415
85.100 6 63
97.102 2 22
112.125 1 10
//
