MassBank Record: MSBNK-MSSJ-MSJ00551
ACCESSION: MSBNK-MSSJ-MSJ00551
RECORD_TITLE: (S)-Citronellyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.18
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K. Tetrahedron. 2015 Jun 17;71(24):4102-15, DOI:10.10.1016/j.tet2015.04.107.
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$NAME: (S)-Citronellyl benzyl ether
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H26O
CH$EXACT_MASS: 246.19837
CH$SMILES: C[C@@H](CCC=C(C)C)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H26O/c1-15(2)8-7-9-16(3)12-13-18-14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3/t16-/m0/s1
CH$LINK: CHEMSPIDER
57580659
CH$LINK: INCHIKEY
ITLMKEZZDGLMPC-INIZCTEOSA-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 11.01 min
PK$SPLASH: splash10-0006-9200000000-78393d90adda61c9eb63
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
36 1.40 14
37 0.12 1
38 0.55 5
39 3.11 31
40 0.70 7
41 18.10 181
42 2.01 20
43 5.76 58
44 0.26 3
45 0.44 4
50 0.35 3
51 1.24 12
52 0.65 6
53 2.40 24
54 0.80 8
55 12.80 128
56 2.59 26
57 3.93 39
58 0.22 2
59 1.97 20
60 0.16 2
62 0.13 1
63 0.82 8
64 0.43 4
65 7.26 73
66 0.71 7
67 7.10 71
68 2.01 20
69 63.13 631
70 4.66 47
71 3.14 31
72 0.24 2
73 0.88 9
74 0.15 1
75 0.14 1
76 0.16 2
77 3.96 40
78 1.39 14
79 3.11 31
80 1.11 11
81 51.70 516
82 8.09 81
83 5.30 53
84 0.83 8
85 2.77 28
86 0.32 3
87 0.20 2
89 2.07 21
90 1.39 14
91 100.00 999
92 11.34 113
93 1.19 12
94 0.65 6
95 25.22 252
96 2.78 28
97 1.90 19
98 0.58 6
99 5.31 53
100 0.50 5
101 0.11 1
103 0.11 1
104 0.73 7
105 2.09 21
106 0.73 7
107 2.63 26
108 0.82 8
109 5.67 57
110 1.10 11
111 5.89 59
112 0.91 9
113 0.76 8
114 0.13 1
115 0.19 2
116 0.19 2
117 0.53 5
118 0.20 2
119 0.21 2
120 0.21 2
121 0.98 10
122 0.30 3
123 4.84 48
124 0.67 7
125 0.29 3
126 0.24 2
128 0.18 2
129 0.21 2
130 0.12 1
131 0.57 6
132 0.22 2
133 0.40 4
134 0.19 2
135 0.22 2
136 0.38 4
137 28.04 280
138 18.57 186
139 2.25 22
140 0.95 9
141 0.16 2
143 0.20 2
144 0.11 1
145 0.50 5
146 0.32 3
147 0.17 2
153 0.20 2
154 0.89 9
155 10.27 103
156 1.25 12
157 0.28 3
158 0.14 1
159 0.22 2
160 0.10 1
161 2.63 26
162 0.48 5
163 0.11 1
165 0.16 2
171 0.13 1
172 0.10 1
175 0.19 2
176 0.15 1
202 0.31 3
203 0.13 1
207 0.17 2
212 0.11 1
217 0.19 2
218 0.13 1
246 2.26 23
247 0.47 5
248 0.12 1
281 0.11 1
//