ACCESSION: MSBNK-Waters-WA002418
RECORD_TITLE: Yohimbine; 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$NAME: Yohimbine
CH$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 60 V

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

PK$SPLASH: splash10-0006-0920000000-be873ad4340f382d285a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  106 16 16
  117 51 51
  130 20 20
  132 12 12
  134 63 63
  144 999 999
  145 118 118
  146 20 20
  158 24 24
  160 12 12
  162 35 35
  180 31 31
  192 12 12
  194 39 39
  212 227 227
  213 27 27
  224 94 94
  225 16 16
  353 12 12
  355 90 90
  356 20 20
//