ACCESSION: MSBNK-RIKEN_NPDepo-NGA02822
RECORD_TITLE: alloyohimbine; 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$NAME: alloyohimbine
CH$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$SPLASH: splash10-0a4i-0219000000-32a9348781fd4bb22506
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  143.4 1.19 1
  143.5 2.63 2
  143.6 5.13 5
  143.7 9.03 9
  143.8 14.0 13
  143.9 18.91 18
  144.0 22.51 22
  144.1 24.19 24
  144.2 23.92 23
  144.3 21.55 21
  144.4 16.76 16
  144.5 10.16 10
  144.6 3.88 3
  211.5 0.87 0
  211.6 2.26 2
  211.7 4.55 4
  211.8 7.72 7
  211.9 11.52 11
  212.0 15.23 15
  212.1 17.81 17
  212.2 18.49 18
  212.3 16.96 16
  212.4 13.25 13
  212.5 8.08 8
  212.6 3.11 3
  354.4 0.82 0
  354.5 3.61 3
  354.6 8.71 8
  354.7 16.39 16
  354.8 27.7 27
  354.9 43.85 43
  355.0 63.78 63
  355.1 83.19 83
  355.2 96.67 96
  355.3 100.0 99
  355.4 90.18 90
  355.5 66.99 66
  355.6 36.75 36
  355.7 11.03 11
  355.8 0.01 0
//