MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003688
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003688
RECORD_TITLE: 1,2,3-TRIMETHOXY-4-PHENYLBUTANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 1,2,3-TRIMETHOXY-4-PHENYLBUTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O3
CH$EXACT_MASS: 224.14124
CH$SMILES: COCC(OC)C(OC)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C13H20O3/c1-14-10-13(16-3)12(15-2)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
CH$LINK: INCHIKEY
FHCHDXHCFQCZKI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10337415
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-002n-9500000000-5fe91c4359fd38be943c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
39 10.7 107
41 25.8 258
42 9.3 93
43 3.23 32
45 81.9 819
46 1.9 19
47 1.6 16
50 0.18 2
51 1.7 17
52 1.2 12
53 1.4 14
55 0.49 5
56 3.5 35
57 16.2 162
58 28.9 289
59 3.69 37
60 1.7 17
63 1.9 19
64 1.8 18
65 0.59 6
66 1 10
67 1.1 11
68 1 10
69 0.19 2
70 0.9 9
71 7.4 74
72 2.7 27
73 0.75 8
74 1.5 15
75 99.99 999
76 3.5 35
77 0.54 5
78 1.2 12
79 1.2 12
83 1 10
84 0.11 1
85 3.6 36
87 9.6 96
88 6.8 68
89 0.55 6
90 1.5 15
91 32.1 321
92 3.9 39
93 0.19 2
96 0.9 9
98 1.5 15
99 1.9 19
100 0.18 2
101 18.9 189
102 2.2 22
103 25.8 258
104 0.29 3
105 8.5 85
106 1.1 11
107 1.4 14
114 0.28 3
115 7.1 71
116 2.7 27
117 7 70
118 0.12 1
119 1.7 17
120 1.5 15
121 2.7 27
122 0.09 1
127 1 10
128 1.2 12
129 2.5 25
130 0.12 1
131 1.4 14
132 1.2 12
133 14.2 142
134 1.77 18
135 68.9 689
136 6.6 66
143 1.1 11
145 0.01 0
147 26.7 267
148 3.2 32
149 1.1 11
160 0.14 1
165 4.7 47
166 1.8 18
172 0.8 8
173 0.08 1
192 8.6 86
193 1.4 14
//