MassBank Record: NGA02237



 Floridanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02237
RECORD_TITLE: Floridanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 441.48252 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: PUBCHEM CID: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 //