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MassBank Record: MSJ00556

(3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-FI-TOF; MS; positive; FI; 10 kV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00556
RECORD_TITLE: (3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; 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: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
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, 280.20384.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (3RS,6R)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H28O3
CH$EXACT_MASS: 280.20385
CH$SMILES: CC(C)(O)C(O)CC[C@@H](C)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H28O3/c1-14(9-10-16(18)17(2,3)19)11-12-20-13-15-7-5-4-6-8-15/h4-8,14,16,18-19H,9-13H2,1-3H3/t14-,16?/m1/s1
CH$LINK: INCHIKEY NJRDIELQHYUDCO-IURRXHLWSA-N

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 10.5 min.

PK$SPLASH: splash10-08fr-5190000000-2cf2246d6bc58db63a61
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  31.018 0.28 3
  44.026 0.45 4
  57.034 0.27 3
  58.042 2.39 24
  59.050 100.00 999
  59.325 0.22 2
  59.432 0.28 3
  59.685 0.20 2
  59.919 0.12 1
  59.966 0.14 1
  60.005 0.15 1
  60.053 3.42 34
  89.060 1.18 12
  91.055 6.63 66
  91.111 0.13 1
  92.059 0.71 7
  101.572 1.15 11
  110.577 3.58 36
  111.080 0.81 8
  113.098 0.64 6
  131.099 1.45 14
  131.599 1.01 10
  132.101 0.16 2
  132.589 0.26 3
  138.143 0.50 5
  140.105 0.19 2
  154.140 0.43 4
  155.145 3.78 38
  156.154 4.55 45
  157.157 0.71 7
  171.140 1.15 11
  173.155 0.21 2
  186.143 0.34 3
  191.146 0.30 3
  219.139 0.74 7
  220.146 0.47 5
  221.153 22.82 228
  222.158 4.16 42
  222.320 0.13 1
  223.161 0.44 4
  226.174 0.23 2
  244.181 4.19 42
  245.187 0.81 8
  246.862 0.16 2
  247.168 0.62 6
  248.180 0.16 2
  262.192 97.60 975
  262.955 0.37 4
  263.196 19.50 195
  264.200 2.41 24
  264.886 0.67 7
  265.185 0.35 3
  265.893 0.15 1
  279.198 3.14 31
  280.204 13.88 139
  281.212 7.60 76
  282.215 1.40 14
  283.217 0.19 2
  336.214 0.13 1
//

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