MassBank Record: MSBNK-MSSJ-MSJ00556
ACCESSION: MSBNK-MSSJ-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
//
system version 2.2.8-SNAPSHOT