ACCESSION: MSBNK-MSSJ-MSJ00095
RECORD_TITLE: (S)-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 10 ppm. Postrun m/z adjustment with known mass was 130.1358.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: (S)-3-methyl-1-heptanol
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 18556213
CH$LINK: INCHIKEY MUPPEBVXFKNMCI-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:12490717
CH$LINK: COMPTOX DTXSID50500222

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 by 30 C/min and held at 0.833 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.46 min

PK$SPLASH: splash10-055f-9000000000-558902c5e72560d32aa7
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  26.016 2 20
  27.024 48 483
  28.032 9 92
  29.003 8 75
  29.040 52 515
  31.019 62 620
  31.064 1 6
  39.024 35 354
  40.031 6 60
  41.040 100 999
  41.092 1 9
  42.047 35 349
  43.019 6 61
  43.055 92 924
  43.109 1 9
  44.027 3 29
  44.059 3 30
  45.035 7 68
  46.042 1 14
  51.024 2 19
  53.040 8 84
  54.047 4 39
  55.055 93 925
  55.116 1 9
  56.063 49 487
  57.035 6 61
  57.070 24 243
  67.055 4 39
  68.063 2 22
  69.071 28 282
  70.078 55 548
  71.050 1 12
  71.084 5 51
  82.078 2 22
  83.086 18 181
  84.094 41 410
  85.100 6 62
  97.102 2 20
//