ACCESSION: MSBNK-Waters-WA002417
RECORD_TITLE: Yohimbine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0006-0900000000-f7c16881b678fa9d78b3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  105 24 24
  106 47 47
  107 24 24
  108 12 12
  109 12 12
  115 20 20
  117 180 180
  118 27 27
  119 16 16
  120 20 20
  127 20 20
  128 12 12
  129 12 12
  130 43 43
  131 16 16
  132 27 27
  134 98 98
  135 16 16
  143 39 39
  144 999 999
  145 125 125
  146 31 31
  148 12 12
  156 12 12
  158 31 31
  160 12 12
  162 39 39
  168 12 12
  180 27 27
  192 12 12
  194 31 31
  206 12 12
  212 74 74
  213 12 12
  224 43 43
  355 20 20
//