ACCESSION: MSBNK-Waters-WA002871
RECORD_TITLE: 3,4,5-Trimethoxyamphetamine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0hmt-0900000000-8247b24590df37f945f6
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  115 274 274
  116 47 47
  117 208 208
  118 125 125
  119 999 999
  120 145 145
  121 760 760
  122 59 59
  123 439 439
  124 20 20
  125 353 353
  126 16 16
  129 12 12
  131 231 231
  132 55 55
  133 419 419
  134 137 137
  135 697 697
  136 400 400
  137 309 309
  138 149 149
  139 94 94
  140 8 8
  144 24 24
  145 63 63
  146 47 47
  147 917 917
  148 470 470
  149 306 306
  151 807 807
  152 43 43
  153 466 466
  154 106 106
  158 8 8
  161 125 125
  162 78 78
  163 717 717
  164 102 102
  165 259 259
  166 204 204
  167 35 35
  168 168 168
  169 20 20
  174 8 8
  175 20 20
  177 180 180
  178 321 321
  179 537 537
  180 16 16
  181 462 462
  182 35 35
  183 8 8
  193 12 12
  194 227 227
  195 20 20
  209 188 188
  210 12 12
  226 59 59
  264 8 8
//