MassBank Record: MSBNK-MSSJ-MSJ00549
ACCESSION: MSBNK-MSSJ-MSJ00549
RECORD_TITLE: (R)-Citronellyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.01
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$NAME: (R)-Citronellyl benzyl ether
CH$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-/m1/s1
CH$LINK: CHEMSPIDER
57568423
CH$LINK: CAS
83541-12-2
CH$LINK: INCHIKEY
ITLMKEZZDGLMPC-MRXNPFEDSA-N
CH$LINK: PUBCHEM
CID:15577317
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 11.03 min
PK$SPLASH: splash10-00kf-9200000000-5ba163a7c35e6cd04ef4
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
36 1.20 12
37 0.10 1
38 0.50 5
39 3.49 35
40 0.75 7
41 20.30 203
42 1.97 20
43 6.15 61
44 0.25 2
45 0.50 5
50 0.25 2
51 1.30 13
52 0.64 6
53 2.36 24
54 0.79 8
55 13.63 136
56 2.82 28
57 3.92 39
58 0.20 2
59 2.08 21
60 0.14 1
62 0.15 1
63 0.95 9
64 0.38 4
65 7.10 71
66 0.70 7
67 7.29 73
68 2.19 22
69 67.68 676
70 4.76 48
71 2.86 29
72 0.28 3
73 0.89 9
74 0.14 1
75 0.11 1
76 0.20 2
77 3.99 40
78 1.18 12
79 3.23 32
80 1.06 11
81 48.26 482
82 8.31 83
83 5.39 54
84 0.62 6
85 2.73 27
86 0.26 3
87 0.15 1
89 1.61 16
90 1.33 13
91 100.00 999
92 11.28 113
93 1.43 14
94 0.70 7
95 25.46 254
96 2.46 25
97 1.85 18
98 0.61 6
99 4.97 50
100 0.45 4
101 0.10 1
103 0.14 1
104 0.62 6
105 2.11 21
106 0.76 8
107 2.56 26
108 1.08 11
109 5.54 55
110 1.01 10
111 4.79 48
112 0.73 7
113 0.61 6
114 0.11 1
115 0.14 1
116 0.15 1
117 0.34 3
118 0.19 2
119 0.28 3
120 0.14 1
121 1.06 11
122 0.23 2
123 4.80 48
124 0.57 6
125 0.18 2
126 0.30 3
127 0.11 1
128 0.13 1
129 0.21 2
130 0.13 1
131 0.56 6
132 0.21 2
133 0.34 3
134 0.20 2
135 0.23 2
136 0.27 3
137 24.61 246
138 16.24 162
139 2.01 20
140 0.80 8
141 0.17 2
143 0.22 2
144 0.10 1
145 0.37 4
146 0.24 2
147 0.17 2
153 0.18 2
154 0.93 9
155 8.62 86
156 1.04 10
157 0.16 2
159 0.20 2
161 2.51 25
162 0.36 4
163 0.11 1
171 0.11 1
172 0.11 1
175 0.15 1
176 0.11 1
202 0.26 3
203 0.13 1
207 0.13 1
217 0.17 2
246 1.51 15
247 0.33 3
270 0.10 1
//