ACCESSION: MSBNK-RIKEN_NPDepo-NGA02237
RECORD_TITLE: Floridanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Floridanine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₃₁NO₉
CH$EXACT_MASS: 441.4825
CH$SMILES: CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(OC(=O)[C@@](O)([C@H](C)O)C[C@H]1C)C2=O
CH$IUPAC: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13+,16?,20-,21+/m1/s1
CH$LINK: CAS 16958-31-9
CH$LINK: CHEMSPIDER 4945572
CH$LINK: INCHIKEY MPJBVZKNLCGQHF-OXDPSKHNSA-N

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$SPLASH: splash10-0006-0000900000-a9935424f23b4ef382f5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  441.3 0.62 0
  441.4 1.95 1
  441.5 4.74 4
  441.6 10.27 10
  441.7 20.44 20
  441.8 36.51 36
  441.9 57.12 57
  442.0 77.81 77
  442.1 93.33 93
  442.2 100.0 99
  442.3 95.6 95
  442.4 78.9 78
  442.5 52.39 52
  442.6 24.4 24
  442.7 4.73 4
  442.8 0.0 0
//