ACCESSION: MSBNK-RIKEN_NPDepo-NGA03379
RECORD_TITLE: retronecine; 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$NAME: retronecine
CH$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$SPLASH: splash10-0a4i-0900000000-6495049428a9d3d005bb
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  155.3 1.86 1
  155.4 4.21 4
  155.5 7.14 7
  155.6 12.01 11
  155.7 22.97 22
  155.8 42.91 42
  155.9 68.12 68
  156.0 89.44 89
  156.1 100.0 99
  156.2 99.25 99
  156.3 88.49 88
  156.4 67.51 67
  156.5 39.25 39
  156.6 13.16 13
  156.7 0.0 0
//