ACCESSION: MSBNK-RIKEN_NPDepo-NGA01515
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0409000000-08af6bd376c1f490d0e2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  143.4 1.49 1
  143.5 3.19 3
  143.6 6.03 6
  143.7 10.45 10
  143.8 16.45 16
  143.9 23.1 23
  144.0 28.64 28
  144.1 31.5 31
  144.2 31.14 31
  144.3 27.69 27
  144.4 21.27 21
  144.5 12.81 12
  144.6 4.85 4
  144.7 0.42 0
  197.5 1.35 1
  197.6 2.51 2
  197.7 4.4 4
  197.8 7.33 7
  197.9 11.13 11
  198.0 14.89 14
  198.1 17.4 17
  198.2 17.86 17
  198.3 16.08 16
  198.4 12.26 12
  198.5 7.22 7
  198.6 2.62 2
  340.3 0.42 0
  340.4 1.65 1
  340.5 4.1 4
  340.6 7.9 7
  340.7 14.28 14
  340.8 25.99 25
  340.9 44.64 44
  341.0 67.16 67
  341.1 86.94 86
  341.2 98.69 98
  341.3 100.0 99
  341.4 88.93 88
  341.5 65.0 64
  341.6 34.44 34
  341.7 9.13 9
  341.8 0.0 0
//