ACCESSION: MSBNK-RIKEN_NPDepo-NGA01513
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Yohimbinoid alkaloids, Indole alkaloids

CH$NAME: Yohimbic acid
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₃
CH$EXACT_MASS: 340.4259
CH$SMILES: O=C(O)[C@H]1[C@@H](O)CCC2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11?,14-,16-,17-,18+/m0/s1
CH$LINK: CAS 522-87-2 207801-27-2
CH$LINK: CHEMSPIDER 65106
CH$LINK: INCHIKEY AADVZSXPNRLYLV-COAIYVANSA-N
CH$LINK: PUBCHEM CID:44657667

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0009000000-1a4eacd6c41d2ee0f018
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  340.4 1.39 1
  340.5 3.6 3
  340.6 7.27 7
  340.7 13.54 13
  340.8 24.93 24
  340.9 43.07 43
  341.0 65.44 65
  341.1 85.94 85
  341.2 98.74 98
  341.3 100.0 99
  341.4 86.98 86
  341.5 60.6 60
  341.6 29.42 29
  341.7 5.91 5
  341.8 0.0 0
//