ACCESSION: MSBNK-RIKEN_NPDepo-NGA02823
RECORD_TITLE: alloyohimbine; 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$NAME: alloyohimbine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.453
CH$SMILES: COC(=O)[C@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1
CH$LINK: CAS 522-94-1
CH$LINK: CHEMSPIDER 107761
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-FJDMERLMSA-N
CH$LINK: PUBCHEM CID:120716

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$SPLASH: splash10-0a4i-0009000000-56da867dbfb11ce84a8f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  354.4 0.88 0
  354.5 3.4 3
  354.6 7.88 7
  354.7 15.11 15
  354.8 26.79 26
  354.9 44.03 43
  355.0 64.72 64
  355.1 83.72 83
  355.2 96.31 96
  355.3 100.0 99
  355.4 92.75 92
  355.5 72.86 72
  355.6 43.82 43
  355.7 16.15 16
  355.8 0.94 0
//