ACCESSION: MSBNK-MSSJ-MSJ00562
RECORD_TITLE: (4S)-4-Methyl-6-benzyloxyhexanol; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.25
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Kazuaki Akasaka, Tetrahedron 71 (2015) 4102-4115, DOI:10.1016/j.tet.2015.04.107.
COMMENT: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 222.16198.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methyl-6-benzyloxyhexanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₂₂O₂
CH$EXACT_MASS: 222.16198
CH$SMILES: C[C@@H](CCCO)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H22O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-/m0/s1
CH$LINK: CHEMSPIDER 9119293
CH$LINK: INCHIKEY NBLOVSHGEBKSQH-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:10944067

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.45 min.

PK$SPLASH: splash10-00di-0090000000-34344e175add3e9074f5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  31.018 0.77 8
  91.055 0.96 10
  107.050 0.52 5
  131.108 0.24 2
  186.135 0.25 2
  204.156 0.16 2
  221.156 0.28 3
  221.951 0.15 2
  222.162 100 999
  222.834 0.35 3
  223.165 15.60 156
  223.941 0.21 2
  224.168 1.79 18
  224.468 0.16 2
  225.085 0.14 1
  225.170 0.21 2
//