ACCESSION: MSBNK-RIKEN_NPDepo-NGA02240
RECORD_TITLE: Floridanine; 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$NAME: Floridanine
CH$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$SPLASH: splash10-0006-0401900000-32c5c8c8854e25e1c57d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  121.5 1.36 1
  121.6 2.83 2
  121.7 4.9 4
  121.8 7.2 7
  121.9 9.2 9
  122.0 10.47 10
  122.1 10.86 10
  122.2 10.43 10
  122.3 9.14 9
  122.4 6.9 6
  122.5 4.08 4
  149.5 1.57 1
  149.6 3.13 3
  149.7 5.29 5
  149.8 7.89 7
  149.9 10.64 10
  150.0 12.92 12
  150.1 14.07 14
  150.2 13.74 13
  150.3 12.03 12
  150.4 9.18 9
  150.5 5.69 5
  150.6 2.5 2
  167.4 0.79 0
  167.5 2.05 2
  167.6 4.15 4
  167.7 7.27 7
  167.8 11.36 11
  167.9 15.82 15
  168.0 19.58 19
  168.1 21.81 21
  168.2 22.14 22
  168.3 20.32 20
  168.4 16.15 16
  168.5 10.25 10
  168.6 4.51 4
  381.6 1.85 1
  381.7 3.09 3
  381.8 5.04 5
  381.9 7.79 7
  382.0 10.92 10
  382.1 13.6 13
  382.2 15.05 15
  382.3 14.71 14
  382.4 12.3 12
  382.5 8.21 8
  382.6 3.79 3
  441.3 0.88 0
  441.4 2.11 2
  441.5 4.66 4
  441.6 9.73 9
  441.7 19.1 19
  441.8 34.26 34
  441.9 54.58 54
  442.0 76.13 76
  442.1 92.98 92
  442.2 100.0 99
  442.3 94.47 94
  442.4 76.3 76
  442.5 49.4 49
  442.6 22.35 22
  442.7 4.79 4
  442.8 0.0 0
//