MassBank Record: MSBNK-MSSJ-MSJ00565
ACCESSION: MSBNK-MSSJ-MSJ00565
RECORD_TITLE: (3S)-3-Methylheptyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V
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: 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$NAME: (3S)-3-Methylheptyl benzyl ether
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H24O
CH$EXACT_MASS: 220.18272
CH$SMILES: C[C@@H](CCCC)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H24O/c1-3-4-8-14(2)11-12-16-13-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3/t14-/m0/s1
CH$LINK: INCHIKEY
RVYATVWBYKEGBZ-AWEZNQCLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.25 min
PK$SPLASH: splash10-0006-9100000000-49240421627fff2a8c71
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
36 2.4 6
38 1.2 3
39 8.7 22
40 1.4 3
41 26.8 67
42 5.0 12
43 35.5 88
44 1.2 3
45 0.9 2
50 1.1 3
51 5.1 13
52 2.1 5
53 2.2 5
54 0.9 2
55 35.3 88
56 10.3 26
57 31.9 79
58 1.5 4
59 0.8 2
62 0.6 2
63 4.1 10
64 1.6 4
65 24.1 60
66 1.9 5
67 1.9 5
68 1.8 5
69 116.3 289
70 16.9 42
71 10.4 26
72 1.0 2
73 0.8 2
75 0.5 1
76 0.6 2
77 10.0 25
78 4.9 12
79 12.4 31
80 1.3 3
81 6.2 16
82 2.4 6
83 12.9 32
84 6.1 15
85 7.9 20
86 1.8 5
87 0.5 1
89 7.3 18
90 5.1 13
91 401.6 999
92 223.7 556
93 16.5 41
94 0.8 2
95 2.7 7
97 0.8 2
98 0.5 1
99 0.7 2
104 4.8 12
105 7.0 17
106 2.6 6
107 13.0 32
108 41.2 102
109 3.0 7
110 5.0 12
111 34.1 85
112 17.1 43
113 1.8 4
117 1.2 3
118 1.6 4
119 0.9 2
120 0.4 1
121 1.0 2
126 0.6 1
127 1.1 3
128 2.0 5
129 12.4 31
130 1.4 4
131 0.8 2
132 0.5 1
133 0.5 1
145 1.5 4
147 0.5 1
161 0.4 1
173 0.5 1
202 1.0 2
219 0.5 1
220 2.6 6
221 0.6 2
//
system version 2.2.3-SNAPSHOT