ACCESSION: MSBNK-RIKEN_NPDepo-NGA03378
RECORD_TITLE: retronecine; 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$NAME: retronecine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₈H₁₃NO₂
CH$EXACT_MASS: 155.1983
CH$SMILES: OCC1=CCN2CC[C@@H](O)[C@@H]12
CH$IUPAC: InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
CH$LINK: CAS 480-85-3
CH$LINK: CHEMSPIDER 9783 10180
CH$LINK: INCHIKEY HJSJELVDQOXCHO-HTQZYQBOSA-N
CH$LINK: PUBCHEM CID:10198

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$SPLASH: splash10-0a4i-0900000000-729862a3929ea2e88989
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  93.7 1.8 1
  93.8 3.23 3
  93.9 4.76 4
  94.0 5.84 5
  94.1 6.27 6
  94.2 6.14 6
  94.3 5.41 5
  94.4 3.97 3
  107.6 1.72 1
  107.7 3.09 3
  107.8 5.4 5
  107.9 8.12 8
  108.0 10.25 10
  108.1 11.05 11
  108.2 10.52 10
  108.3 9.0 8
  108.4 6.64 6
  108.5 3.79 3
  111.6 2.09 2
  111.7 3.83 3
  111.8 6.84 6
  111.9 10.46 10
  112.0 13.14 13
  112.1 13.76 13
  112.2 12.61 12
  112.3 10.5 10
  112.4 7.74 7
  112.5 4.46 4
  112.6 1.48 1
  137.6 1.52 1
  137.7 2.94 2
  137.8 5.03 5
  137.9 7.19 7
  138.0 8.64 8
  138.1 9.1 9
  138.2 8.83 8
  138.3 7.98 7
  138.4 6.29 6
  138.5 3.8 3
  155.2 0.21 0
  155.3 1.78 1
  155.4 4.76 4
  155.5 8.33 8
  155.6 13.55 13
  155.7 24.83 24
  155.8 45.18 45
  155.9 70.22 70
  156.0 90.45 90
  156.1 100.0 99
  156.2 99.77 99
  156.3 91.37 91
  156.4 72.99 72
  156.5 45.34 45
  156.6 17.34 17
  156.7 0.34 0
//