ACCESSION: MSBNK-Waters-WA002687
RECORD_TITLE: Ajmaline; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-056r-0922000000-2bd2816198da386c8dc7
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  100 16 16
  105 35 35
  106 47 47
  107 71 71
  108 176 176
  109 78 78
  110 431 431
  111 74 74
  112 16 16
  113 12 12
  117 31 31
  118 59 59
  119 27 27
  120 63 63
  121 20 20
  122 39 39
  123 16 16
  124 20 20
  126 35 35
  130 74 74
  131 78 78
  132 71 71
  133 74 74
  134 43 43
  135 20 20
  136 67 67
  137 12 12
  138 153 153
  139 20 20
  143 35 35
  144 615 615
  145 118 118
  146 129 129
  147 27 27
  148 16 16
  152 12 12
  154 12 12
  156 27 27
  157 63 63
  158 595 595
  159 86 86
  160 35 35
  162 35 35
  164 27 27
  167 51 51
  168 51 51
  169 43 43
  170 110 110
  171 35 35
  172 102 102
  173 39 39
  174 43 43
  177 12 12
  180 16 16
  181 43 43
  182 192 192
  183 67 67
  184 125 125
  185 55 55
  186 20 20
  194 110 110
  195 51 51
  196 71 71
  197 35 35
  198 31 31
  199 12 12
  200 16 16
  205 20 20
  207 12 12
  208 47 47
  209 27 27
  210 157 157
  211 43 43
  212 94 94
  213 24 24
  219 12 12
  220 86 86
  221 35 35
  222 51 51
  223 27 27
  224 24 24
  226 47 47
  234 16 16
  235 31 31
  236 27 27
  237 47 47
  238 90 90
  239 86 86
  240 24 24
  245 12 12
  248 12 12
  252 12 12
  254 12 12
  255 20 20
  262 12 12
  263 16 16
  264 24 24
  266 12 12
  291 16 16
  292 16 16
  309 24 24
  310 12 12
  327 999 999
  328 239 239
  329 31 31
//