ACCESSION: MSBNK-Waters-WA002686
RECORD_TITLE: Ajmaline; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ajmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆N₂O₂
CH$EXACT_MASS: 326.19943
CH$SMILES: CCC(C(O)1)C([H])(C2)C([H])(C(O)4)C([H])(C3)N1C([H])2C([H])(N(C)5)C(c(c6)c(ccc6)5)34
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16+,17-,18+,19+,20+/m0/s1
CH$LINK: CAS 4360-12-7
CH$LINK: INCHIKEY CJDRUOGAGYHKKD-OVXZWHIBSA-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 12.120 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 90 V

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

PK$SPLASH: splash10-054o-0911000000-eaee55987439ac6ee1e0
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  103 24 24
  105 67 67
  106 94 94
  107 98 98
  108 231 231
  109 86 86
  110 321 321
  111 55 55
  115 31 31
  116 12 12
  117 118 118
  118 141 141
  119 55 55
  120 98 98
  121 27 27
  122 39 39
  123 24 24
  124 16 16
  126 24 24
  127 12 12
  128 31 31
  129 31 31
  130 145 145
  131 161 161
  132 149 149
  133 47 47
  134 51 51
  135 16 16
  136 71 71
  137 12 12
  138 102 102
  142 31 31
  143 153 153
  144 999 999
  145 188 188
  146 145 145
  147 31 31
  148 20 20
  150 12 12
  152 12 12
  154 24 24
  155 20 20
  156 55 55
  157 153 153
  158 811 811
  159 114 114
  160 39 39
  162 24 24
  164 12 12
  167 145 145
  168 141 141
  169 106 106
  170 145 145
  171 59 59
  172 118 118
  173 39 39
  174 59 59
  179 12 12
  180 47 47
  181 98 98
  182 251 251
  183 94 94
  184 133 133
  185 71 71
  186 24 24
  193 27 27
  194 192 192
  195 98 98
  196 102 102
  197 47 47
  198 39 39
  199 12 12
  200 12 12
  204 12 12
  205 31 31
  206 20 20
  207 31 31
  208 71 71
  209 43 43
  210 157 157
  211 51 51
  212 59 59
  213 16 16
  218 20 20
  219 12 12
  220 78 78
  221 43 43
  222 51 51
  223 39 39
  224 24 24
  226 31 31
  233 12 12
  234 20 20
  235 39 39
  236 27 27
  237 39 39
  238 59 59
  239 71 71
  240 16 16
  248 12 12
  263 12 12
  264 16 16
  309 16 16
  327 666 666
  328 153 153
  329 20 20
//