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MassBank Record: MSJ00554

(3RS,6S)-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: MSJ00554
RECORD_TITLE: (3RS,6S)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.01.29
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$NAME: (3RS,6S)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol
CH$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?/m0/s1
CH$LINK: INCHIKEY NJRDIELQHYUDCO-LBAUFKAWSA-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$SPLASH: splash10-08fr-6190000000-3b38dece90760592f904
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  31.0186 0.2523 3
  43.054 0.1698 2
  44.0261 0.3549 4
  57.0339 0.2187 2
  58.0415 1.9 19
  59.0498 100 999
  59.3255 0.1774 2
  59.4307 0.3226 3
  59.6669 0.2053 2
  59.7455 0.12 1
  59.9654 0.1872 2
  60.0196 0.1445 1
  60.0532 3.5976 36
  60.2669 0.1828 2
  60.2988 0.1475 1
  60.5286 0.2321 2
  61.0549 0.437 4
  68.9966 0.1845 2
  89.0609 0.9845 10
  91.0544 6.9195 69
  92.0609 0.6273 6
  101.5719 0.9349 9
  110.5776 4.4354 44
  110.654 0.1191 1
  111.0788 0.6411 6
  113.0959 0.7275 7
  114.0967 0.1738 2
  121.0619 0.2166 2
  131.0991 1.7505 17
  131.5997 0.9785 10
  132.1019 0.2041 2
  137.1353 0.1872 2
  138.1402 0.4555 5
  154.1378 0.3528 4
  155.1458 3.4488 34
  155.2554 0.1194 1
  156.1529 3.855 39
  157.158 0.476 5
  171.1435 0.9577 10
  172.1451 0.2294 2
  173.1528 0.2538 3
  191.1508 0.2423 2
  219.1363 0.6947 7
  220.1435 0.454 5
  221.1525 20.8206 208
  221.816 0.1428 1
  222.1568 3.695 37
  223.1612 0.3881 4
  226.1821 0.2353 2
  229.1613 0.1517 2
  244.1812 3.3929 34
  245.1892 0.7173 7
  246.8393 0.1368 1
  247.1686 0.6994 7
  262.1917 84.7992 847
  262.9724 0.3194 3
  263.1959 17.9156 179
  264.2008 2.1452 21
  264.6354 0.1564 2
  264.8891 0.619 6
  265.1974 0.3262 3
  265.8669 0.1928 2
  279.1977 2.4837 25
  280.2038 13.9698 140
  281.2093 7.7272 77
  282.2135 1.269 13
//

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