MassBank Record: NGA01516

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Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NGA01516
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
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$SPLASH: splash10-0006-0900000000-b0088022d1c476a34d9d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  143.3 1.9 1
  143.4 4.64 4
  143.5 9.3 9
  143.6 17.41 17
  143.7 31.41 31
  143.8 51.65 51
  143.9 73.96 73
  144.0 91.61 91
  144.1 100.0 99
  144.2 98.47 98
  144.3 87.56 87
  144.4 67.32 67
  144.5 40.72 40
  144.6 15.82 15
  144.7 1.25 1
  197.5 2.02 2
  197.6 3.59 3
  197.7 6.5 6
  197.8 11.57 11
  197.9 18.35 18
  198.0 24.75 24
  198.1 28.61 28
  198.2 29.27 29
  198.3 26.97 26
  198.4 21.68 21
  198.5 13.89 13
  198.6 5.9 5
  198.7 0.67 0
  340.7 1.92 1
  340.8 3.22 3
  340.9 5.55 5
  341.0 8.65 8
  341.1 11.52 11
  341.2 13.29 13
  341.3 13.55 13
  341.4 12.03 12
  341.5 8.69 8
  341.6 4.44 4
  341.7 1.0 0
//