MassBank Record: MSBNK-MSSJ-MSJ00561
ACCESSION: MSBNK-MSSJ-MSJ00561
RECORD_TITLE: (4S)-4-Methyl-6-benzyloxyhexanol; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.19
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$NAME: (4S)-4-Methyl-6-benzyloxyhexanol
CH$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-/m0/s1
CH$LINK: CHEMSPIDER
9119293
CH$LINK: INCHIKEY
NBLOVSHGEBKSQH-ZDUSSCGKSA-N
CH$LINK: PUBCHEM
CID:10944067
AC$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: splash10-052f-9300000000-c2af87909764c05a3829
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
36 6.38 64
37 0.34 3
38 2.86 29
39 2.75 27
40 0.39 4
41 8.02 80
42 1.26 13
43 2.75 27
44 0.44 4
45 0.58 6
50 0.55 5
51 1.87 19
52 0.59 6
53 0.95 9
54 0.34 3
55 11.11 111
56 2.34 23
57 2.21 22
58 0.67 7
59 0.13 1
61 0.1 1
62 0.32 3
63 1.15 11
64 0.44 4
65 7.3 73
66 0.48 5
67 2.15 21
68 1.52 15
69 9.11 91
70 3.07 31
71 1.47 15
72 0.1 1
73 0.1 1
74 0.16 2
75 0.18 2
76 0.18 2
77 3.9 39
78 1.55 15
79 4.28 43
80 0.55 5
81 2.8 28
82 0.48 5
83 4.19 42
84 0.48 5
85 1.64 16
86 0.44 4
87 0.26 3
89 2.33 23
90 1.84 18
91 100 999
92 24.55 245
93 2.82 28
94 0.26 3
95 8.86 89
96 1.89 19
97 1.68 17
98 0.88 9
99 0.41 4
100 0.1 1
101 0.25 2
103 0.13 1
104 2.41 24
105 3.34 33
106 2.02 20
107 46.63 466
108 10.23 102
109 0.75 7
111 1.33 13
112 0.38 4
113 3.04 30
114 1.94 19
115 0.46 5
117 0.52 5
118 0.47 5
119 0.25 2
120 0.2 2
121 0.21 2
125 0.18 2
126 1.22 12
127 0.18 2
128 0.47 5
129 0.92 9
130 0.16 2
131 1.34 13
132 0.26 3
133 0.6 6
134 0.15 1
143 0.33 3
145 0.26 3
146 0.16 2
147 0.19 2
157 0.13 1
159 0.21 2
160 0.12 1
161 0.29 3
175 0.16 2
176 0.1 1
189 0.12 1
190 0.17 2
220 1.23 12
221 0.25 2
222 5.6 56
223 1 10
224 0.1 1
//