ACCESSION: MSBNK-Waters-WA002689
RECORD_TITLE: Ajmaline; LC-ESI-Q; MS; POS; 15 V, 45 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 15 V, 45 V

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

PK$SPLASH: splash10-004i-0009000000-92a37ada62e606470645
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  325 12 12
  327 999 999
  328 227 227
  329 27 27
//