ACCESSION: MSBNK-RIKEN_NPDepo-NGA00511
RECORD_TITLE: Echinatine; 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: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: Echinatine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₂₅NO₅
CH$EXACT_MASS: 299.3702
CH$SMILES: CC(C)C(O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)O
CH$IUPAC: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13+,15?/m0/s1
CH$LINK: CAS 480-83-1
CH$LINK: CHEMSPIDER 21009 9782
CH$LINK: INCHIKEY SFVVQRJOGUKCEG-HFAULKRZSA-N
CH$LINK: PUBCHEM CID:21627977

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$SPLASH: splash10-0udi-0719000000-d54b1a458c40cdaa6a44
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  137.3 1.63 1
  137.4 3.31 3
  137.5 5.63 5
  137.6 9.89 9
  137.7 17.95 17
  137.8 29.85 29
  137.9 42.47 42
  138.0 51.48 51
  138.1 54.55 54
  138.2 51.96 51
  138.3 44.63 44
  138.4 33.09 33
  138.5 19.25 19
  138.6 7.24 7
  155.6 1.99 1
  155.7 3.67 3
  155.8 6.4 6
  155.9 9.64 9
  156.0 12.29 12
  156.1 13.52 13
  156.2 13.19 13
  156.3 11.49 11
  156.4 8.54 8
  156.5 4.87 4
  156.6 1.65 1
  299.3 1.04 1
  299.4 2.88 2
  299.5 5.85 5
  299.6 10.04 10
  299.7 17.05 17
  299.8 29.7 29
  299.9 49.12 49
  300.0 71.82 71
  300.1 90.84 90
  300.2 100.0 99
  300.3 96.75 96
  300.4 81.52 81
  300.5 57.04 56
  300.6 29.64 29
  300.7 8.02 8
  300.8 0.0 0
//