ACCESSION: MSBNK-Waters-WA002419
RECORD_TITLE: Yohimbine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Yohimbine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.19434
CH$SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
CH$LINK: CAS 146-48-5
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-SCYLSFHTSA-N
CH$LINK: COMPTOX DTXSID9040130

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 12.860 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 45 V

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

PK$SPLASH: splash10-0a4l-0968000000-70a1a2a58ce198e438c9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  144 999 999
  145 106 106
  146 12 12
  158 20 20
  162 12 12
  180 16 16
  194 20 20
  212 482 482
  213 63 63
  224 188 188
  225 43 43
  226 12 12
  294 20 20
  326 20 20
  338 12 12
  351 16 16
  353 35 35
  354 12 12
  355 815 815
  356 192 192
  357 27 27
  369 12 12
  371 20 20
  387 20 20
//