MassBank Record: MSBNK-Waters-WA002872
ACCESSION: MSBNK-Waters-WA002872
RECORD_TITLE: 3,4,5-Trimethoxyamphetamine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: 3,4,5-Trimethoxyamphetamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H19NO3
CH$EXACT_MASS: 225.13649
CH$SMILES: CC(N)Cc(c1)cc(OC)c(OC)c(OC)1
CH$IUPAC: InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
CH$LINK: CAS
1082-88-8
CH$LINK: INCHIKEY
WGTASENVNYJZBK-UHFFFAOYSA-N
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.700 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0kec-0900000000-6fde90f9e989eb05b96a
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
115 51 51
116 16 16
117 106 106
118 8 8
119 262 262
120 35 35
121 282 282
122 16 16
123 145 145
124 12 12
125 90 90
129 8 8
131 86 86
132 24 24
133 204 204
134 86 86
135 309 309
136 125 125
137 102 102
138 86 86
139 51 51
144 8 8
145 47 47
146 47 47
147 639 639
148 208 208
149 243 243
151 419 419
152 59 59
153 466 466
154 94 94
155 8 8
159 8 8
161 67 67
162 188 188
163 564 564
164 74 74
165 235 235
166 333 333
167 35 35
168 498 498
169 55 55
175 8 8
176 8 8
177 176 176
178 842 842
179 619 619
181 999 999
182 74 74
183 20 20
193 8 8
194 760 760
195 71 71
209 733 733
210 67 67
226 55 55
227 8 8
//
system version 2.2.6-SNAPSHOT