ACCESSION: MSBNK-Waters-WA002688
RECORD_TITLE: Ajmaline; 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$NAME: Ajmaline
CH$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 60 V

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

PK$SPLASH: splash10-004i-0719000000-77748f479d07f6b41a95
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  107 12 12
  108 47 47
  109 20 20
  110 168 168
  111 27 27
  120 16 16
  122 12 12
  126 16 16
  130 12 12
  132 16 16
  133 20 20
  134 12 12
  136 24 24
  138 78 78
  139 12 12
  144 129 129
  145 24 24
  146 35 35
  156 12 12
  158 145 145
  159 20 20
  160 12 12
  162 16 16
  164 12 12
  170 27 27
  172 24 24
  174 12 12
  177 12 12
  182 55 55
  183 16 16
  184 35 35
  185 12 12
  194 24 24
  196 16 16
  208 12 12
  210 43 43
  212 55 55
  220 20 20
  222 12 12
  226 16 16
  237 16 16
  238 43 43
  239 35 35
  291 12 12
  309 24 24
  327 999 999
  328 231 231
  329 31 31
//