ACCESSION: MSBNK-RIKEN_NPDepo-NGA01514
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0009000000-3662baeb54a9325f7efe
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  143.7 2.02 2
  143.8 3.29 3
  143.9 4.72 4
  144.0 5.82 5
  144.1 6.26 6
  144.2 6.08 6
  144.3 5.41 5
  144.4 4.25 4
  144.5 2.65 2
  340.4 1.36 1
  340.5 3.8 3
  340.6 7.44 7
  340.7 13.18 13
  340.8 24.1 24
  340.9 42.83 42
  341.0 66.89 66
  341.1 88.48 88
  341.2 100.0 99
  341.3 98.05 97
  341.4 82.34 82
  341.5 55.7 55
  341.6 26.36 26
  341.7 5.01 5
  341.8 0.0 0
//