ACCESSION: MSBNK-RIKEN_NPDepo-NGA00510
RECORD_TITLE: Echinatine; 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: 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$SPLASH: splash10-0udi-0119000000-580596da88d1b4475632
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  137.5 1.67 1
  137.6 2.64 2
  137.7 4.78 4
  137.8 8.24 8
  137.9 12.05 12
  138.0 14.78 14
  138.1 15.74 15
  138.2 15.12 15
  138.3 13.17 13
  138.4 9.89 9
  138.5 5.76 5
  138.6 2.11 2
  299.3 1.28 1
  299.4 3.03 3
  299.5 5.58 5
  299.6 9.36 9
  299.7 16.54 16
  299.8 30.11 30
  299.9 50.63 50
  300.0 73.72 73
  300.1 92.0 91
  300.2 100.0 99
  300.3 96.24 96
  300.4 81.28 81
  300.5 57.06 57
  300.6 29.49 29
  300.7 7.71 7
  300.8 0.0 0
//