ACCESSION: MSBNK-RIKEN_NPDepo-NGA02065
RECORD_TITLE: Quebrachidine; 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: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids

CH$NAME: Quebrachidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.437
CH$SMILES: C/C=C1/CN2[C@H]3C[C@@H]1C1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4NC32)[C@H]1O
CH$IUPAC: InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17?,18+,20+,21?/m0/s1
CH$LINK: CAS 4835-69-2
CH$LINK: CHEMSPIDER 4530444
CH$LINK: INCHIKEY RLUORQGMBKDXPO-GHBMVFGLSA-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$SPLASH: splash10-0udi-0009000000-09a27023884f71c78816
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  352.4 1.22 1
  352.5 3.89 3
  352.6 8.07 8
  352.7 14.37 14
  352.8 25.12 25
  352.9 42.2 42
  353.0 63.52 63
  353.1 83.42 83
  353.2 96.77 96
  353.3 100.0 99
  353.4 89.53 89
  353.5 64.6 64
  353.6 32.85 32
  353.7 7.54 7
  353.8 0.0 0
//