MassBank Record: MSBNK-Waters-WA000103
ACCESSION: MSBNK-Waters-WA000103
RECORD_TITLE: Tralkoxydim (isomer2); LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Tralkoxydim (isomer2)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.19909
CH$SMILES: CCONC(CC)=C(C(=O)2)C(=O)CC(C2)c(c(C)1)c(C)cc(C)c1
CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,21H,6-7,10-11H2,1-5H3/b20-16-
CH$LINK: CAS
87820-88-0
CH$LINK: INCHIKEY
SOTLWPHEAQOHHC-SILNSSARSA-N
AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 330.3
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-006t-9300000000-aaab6480641d5b461a2f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
52 8 8
54 51 51
55 98 98
65 27 27
66 24 24
67 486 486
69 47 47
72 854 854
73 8 8
77 27 27
79 39 39
80 8 8
82 176 176
84 31 31
85 12 12
91 71 71
93 153 153
96 999 999
97 654 654
99 8 8
102 8 8
105 133 133
106 12 12
107 47 47
110 165 165
111 43 43
113 8 8
115 12 12
117 31 31
118 12 12
119 51 51
122 74 74
124 24 24
126 8 8
128 20 20
129 67 67
131 8 8
133 161 161
135 71 71
136 12 12
138 137 137
139 8 8
143 24 24
145 67 67
147 24 24
149 24 24
152 47 47
154 12 12
155 24 24
158 16 16
164 16 16
166 20 20
167 8 8
169 20 20
171 12 12
173 16 16
179 20 20
181 24 24
183 8 8
186 8 8
192 27 27
194 24 24
195 16 16
197 8 8
207 27 27
209 24 24
210 12 12
224 16 16
226 8 8
235 8 8
//