MassBank Record: NGA01516



 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) \n

ACCESSION: NGA01516
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, 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: 340.42588 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: PUBCHEM CID:65106 CH$LINK: INCHIKEY AADVZSXPNRLYLV-COAIYVANSA-N
AC$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 //