ACCESSION: MSBNK-RIKEN_NPDepo-NGA02821
RECORD_TITLE: alloyohimbine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0931000000-fec3b0dc7d233d1e554e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  143.2 0.44 0
  143.3 1.61 1
  143.4 4.96 4
  143.5 10.92 10
  143.6 20.18 20
  143.7 34.23 34
  143.8 53.58 53
  143.9 74.98 74
  144.0 92.1 92
  144.1 100.0 99
  144.2 98.06 97
  144.3 87.4 87
  144.4 68.1 68
  144.5 42.18 42
  144.6 17.02 17
  144.7 1.5 1
  211.4 0.78 0
  211.5 1.84 1
  211.6 4.08 4
  211.7 8.1 8
  211.8 14.01 13
  211.9 21.26 21
  212.0 28.54 28
  212.1 34.02 33
  212.2 36.02 35
  212.3 33.59 33
  212.4 26.63 26
  212.5 16.54 16
  212.6 6.68 6
  212.7 0.74 0
  223.8 2.44 2
  223.9 3.51 3
  224.0 4.49 4
  224.1 5.15 5
  224.2 5.33 5
  224.3 4.96 4
  224.4 3.98 3
  224.5 2.54 2
  354.6 1.4 1
  354.7 2.63 2
  354.8 4.57 4
  354.9 7.17 7
  355.0 9.91 9
  355.1 12.14 12
  355.2 13.62 13
  355.3 14.24 14
  355.4 13.45 13
  355.5 10.59 10
  355.6 6.17 6
  355.7 2.04 2
//