MassBank Record: MSBNK-MSSJ-MSJ00557
ACCESSION: MSBNK-MSSJ-MSJ00557
RECORD_TITLE: (4S)-4-Methyl-6-benzyloxyhexanal; 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$NAME: (4S)-4-Methyl-6-benzyloxyhexanal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H20O2
CH$EXACT_MASS: 220.14633
CH$SMILES: C[C@@H](CCC=O)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H20O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3/t13-/m0/s1
CH$LINK: CHEMSPIDER
9250071
CH$LINK: INCHIKEY
RKZYNDQFWFVEQV-ZDUSSCGKSA-N
CH$LINK: PUBCHEM
CID:11074922
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.72 min
PK$SPLASH: splash10-0006-9200000000-53f4c5754d2f2096b114
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
36 0.98 10
38 0.34 3
39 2.78 28
40 0.39 4
41 6.34 63
42 0.70 7
43 2.70 27
44 0.67 7
45 0.38 4
50 0.44 4
51 1.54 15
52 0.49 5
53 0.79 8
54 0.23 2
55 5.90 59
56 1.13 11
57 2.80 28
58 1.25 12
59 0.11 1
62 0.15 1
63 1.00 10
64 0.43 4
65 7.43 74
66 0.49 5
67 1.76 18
68 0.74 7
69 5.64 56
70 3.02 30
71 0.99 10
72 0.12 1
73 0.18 2
74 0.11 1
75 0.13 1
76 0.16 2
77 3.18 32
78 1.20 12
79 4.01 40
80 0.42 4
81 3.99 40
82 0.33 3
83 4.05 40
84 0.64 6
85 2.33 23
86 0.35 3
87 0.41 4
89 1.77 18
90 1.55 15
91 100.00 999
92 21.82 218
93 4.67 47
94 0.45 4
95 3.59 36
96 2.52 25
97 0.50 5
98 0.16 2
99 0.66 7
104 1.48 15
105 2.05 20
106 0.88 9
107 25.59 256
108 5.77 58
109 0.46 5
111 3.43 34
112 0.42 4
113 3.34 33
114 4.25 42
115 0.30 3
117 0.42 4
118 0.28 3
119 0.19 2
120 0.14 1
121 0.17 2
126 0.26 3
128 0.12 1
129 2.15 21
130 0.25 2
131 0.81 8
132 0.18 2
133 0.43 4
134 0.19 2
143 0.34 3
144 0.13 1
145 0.17 2
146 0.13 1
147 0.12 1
157 0.13 1
159 0.26 3
161 0.17 2
163 0.25 2
175 0.18 2
177 0.11 1
220 2.77 28
221 0.51 5
//