MassBank Record: MSBNK-MSSJ-MSJ00563
ACCESSION: MSBNK-MSSJ-MSJ00563
RECORD_TITLE: (4R)-4-Methyl-6-benzyloxyhexanol; 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$NAME: (4R)-4-Methyl-6-benzyloxyhexanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H22O2
CH$EXACT_MASS: 222.16198
CH$SMILES: C[C@H](CCCO)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H22O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3/t13-/m1/s1
CH$LINK: CAS
146512-85-8
CH$LINK: CHEMSPIDER
57497335
CH$LINK: INCHIKEY
NBLOVSHGEBKSQH-CYBMUJFWSA-N
CH$LINK: PUBCHEM
CID:14050795
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 10.98 min
PK$SPLASH: splash10-0006-9300000000-cc42fe68565c76c001ef
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
36 4.42 44
37 0.27 3
38 1.67 17
39 2.64 26
40 0.36 4
41 6.91 69
42 1.17 12
43 2.92 29
44 0.32 3
45 0.54 5
50 0.43 4
51 1.42 14
52 0.49 5
53 0.89 9
54 0.36 4
55 9.94 99
56 2.49 25
57 1.97 20
58 0.35 3
59 0.13 1
62 0.22 2
63 1.23 12
64 0.38 4
65 6.40 64
66 0.49 5
67 1.82 18
68 1.03 10
69 11.08 111
70 3.10 31
71 1.15 11
74 0.11 1
75 0.13 1
76 0.17 2
77 3.66 37
78 1.38 14
79 3.90 39
80 0.38 4
81 1.96 20
82 0.50 5
83 4.32 43
84 0.36 4
85 1.01 10
86 0.25 2
87 0.15 1
89 1.90 19
90 1.41 14
91 100.00 999
92 20.78 208
93 2.11 21
94 0.21 2
95 8.52 85
96 1.53 15
97 1.71 17
98 0.86 9
99 0.25 2
101 0.33 3
104 2.22 22
105 2.56 26
106 1.24 12
107 46.75 467
108 10.83 108
109 0.78 8
111 0.83 8
112 0.20 2
113 2.56 26
114 1.21 12
115 0.46 5
117 0.47 5
118 0.34 3
119 0.20 2
120 0.18 2
121 0.19 2
126 0.42 4
128 0.15 1
129 0.53 5
130 0.16 2
131 1.13 11
132 0.17 2
133 0.46 5
134 0.12 1
143 0.24 2
145 0.22 2
147 0.12 1
157 0.10 1
159 0.17 2
161 0.12 1
175 0.10 1
203 0.10 1
220 0.57 6
221 0.19 2
222 5.23 52
223 0.87 9
224 0.12 1
//