ACCESSION: MSBNK-RIKEN_NPDepo-NGA00512
RECORD_TITLE: Echinatine; 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 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$SPLASH: splash10-000i-1900000000-dac818cc81527cf0a0dc
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  93.5 2.02 2
  93.6 3.35 3
  93.7 5.71 5
  93.8 9.04 9
  93.9 12.5 12
  94.0 14.91 14
  94.1 15.62 15
  94.2 14.7 14
  94.3 12.36 12
  94.4 8.82 8
  94.5 4.87 4
  95.6 3.68 3
  95.7 5.66 5
  95.8 9.1 9
  95.9 12.9 12
  96.0 15.61 15
  96.1 16.3 16
  96.2 14.91 14
  96.3 11.92 11
  96.4 7.95 7
  96.5 3.92 3
  119.4 2.23 2
  119.5 3.42 3
  119.6 4.96 4
  119.7 7.72 7
  119.8 12.46 12
  119.9 18.46 18
  120.0 23.55 23
  120.1 25.69 25
  120.2 24.31 24
  120.3 20.05 20
  120.4 13.95 13
  120.5 7.43 7
  120.6 2.39 2
  137.2 1.18 1
  137.3 3.1 3
  137.4 6.37 6
  137.5 11.09 11
  137.6 19.0 18
  137.7 33.31 33
  137.8 54.62 54
  137.9 77.63 77
  138.0 94.2 94
  138.1 100.0 99
  138.2 96.12 96
  138.3 84.32 84
  138.4 64.64 64
  138.5 39.57 39
  138.6 16.96 16
  138.9 8.1 8
  139.0 12.85 12
  139.1 15.46 15
  139.2 15.67 15
  139.3 13.62 13
  139.4 9.76 9
  139.5 5.23 5
  139.6 1.58 1
  155.3 2.07 2
  155.4 3.8 3
  155.5 5.98 5
  155.6 9.75 9
  155.7 17.39 17
  155.8 29.87 29
  155.9 44.35 44
  156.0 55.65 55
  156.1 60.19 60
  156.2 57.96 57
  156.3 50.55 50
  156.4 38.8 38
  156.5 24.04 24
  156.6 10.01 9
  156.7 1.4 1
  299.7 2.6 2
  299.8 4.31 4
  299.9 7.35 7
  300.0 10.86 10
  300.1 13.18 13
  300.2 13.45 13
  300.3 12.11 12
  300.4 9.83 9
  300.5 6.77 6
  300.6 3.34 3
//