MassBank Record: MSBNK-MSSJ-MSJ00553
ACCESSION: MSBNK-MSSJ-MSJ00553
RECORD_TITLE: (3RS,6S)-8-Benzyloxy-2,6-dimethyloctane-2,3-diol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.03.20
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: Ion source and GC-transfer line temperatures were 250 C and 200 C. Resolving power (FWHM, nominal) was 2,000 (nominal).
COMMENT: EI voltage was 70 V.
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-700V (JEOL, Akishima, Japan) coupled to Agilent 6890N (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 US877814H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.25 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 5 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 12.09 min
PK$SPLASH: splash10-0006-9100000000-f2c599dd2168a1e596fa
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
36 11.83 118
37 0.54 5
38 4.53 45
39 2.56 26
40 0.40 4
41 6.14 61
42 0.79 8
43 13.83 138
44 0.83 8
45 0.39 4
50 0.46 5
51 1.44 14
52 0.49 5
53 0.83 8
54 0.23 2
55 5.45 54
56 1.29 13
57 2.92 29
58 4.72 47
59 6.15 61
60 0.22 2
62 0.22 2
63 0.88 9
64 0.36 4
65 6.28 63
66 0.41 4
67 1.57 16
68 0.78 8
69 7.31 73
70 2.32 23
71 2.73 27
72 0.62 6
73 0.27 3
74 0.18 2
75 0.32 3
76 0.17 2
77 2.86 29
78 1.10 11
79 3.25 32
80 0.36 4
81 4.71 47
82 0.79 8
83 3.60 36
84 0.62 6
85 2.34 23
86 0.62 6
87 0.41 4
89 1.73 17
90 1.23 12
91 100 999
92 24.04 240
93 4.18 42
94 0.42 4
95 6.73 67
96 2.03 20
97 0.60 6
98 0.20 2
99 1.89 19
100 0.21 2
104 1.11 11
105 2.19 22
106 1.08 11
107 19.34 193
108 4.50 45
109 0.87 9
110 0.16 2
111 2.54 25
112 0.42 4
113 4.07 41
114 2.97 30
115 0.33 3
117 0.55 5
118 0.29 3
119 0.18 2
120 0.11 1
121 0.18 2
123 0.44 4
125 0.30 3
126 0.40 4
127 0.12 1
128 0.13 1
129 1.62 16
130 0.24 2
131 0.91 9
132 0.20 2
133 0.38 4
134 0.13 1
135 0.34 3
136 0.13 1
137 0.51 5
138 0.93 9
139 0.20 2
141 0.12 1
143 0.51 5
144 0.12 1
145 0.32 3
146 0.15 1
147 0.13 1
153 0.48 5
154 0.33 3
155 0.45 4
156 1.43 14
157 0.39 4
158 0.14 1
159 0.30 3
160 0.10 1
161 0.22 2
163 0.13 1
171 0.47 5
173 0.12 1
174 0.10 1
175 0.14 1
177 0.13 1
187 0.37 4
207 0.15 1
220 1.66 17
221 0.75 7
222 0.31 3
262 0.47 5
263 0.12 1
//
system version 2.2.8-SNAPSHOT