MassBank Record: NGA01878



 Lasiocarpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01878
RECORD_TITLE: Lasiocarpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Lasiocarpine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H33NO7 CH$EXACT_MASS: 411.49966000000006 CH$SMILES: C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)[C@H]12 CH$IUPAC: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14?,16-,17+,21?/m0/s1 CH$LINK: CAS 303-34-4 CH$LINK: PUBCHEM CID:4882008 CH$LINK: INCHIKEY QHOZSLCIKHUPSU-UHLCJWRDSA-N
AC$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$SPLASH: splash10-03di-0122900000-67e5516262132cfb730a PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 119.4 0.95 0 119.5 2.19 2 119.6 4.01 4 119.7 6.56 6 119.8 9.97 9 119.9 13.79 13 120.0 16.76 16 120.1 17.76 17 120.2 16.67 16 120.3 14.05 14 120.4 10.35 10 120.5 6.07 6 120.6 2.24 2 219.5 1.67 1 219.6 3.66 3 219.7 7.47 7 219.8 12.9 12 219.9 18.69 18 220.0 23.37 23 220.1 26.12 26 220.2 26.59 26 220.3 24.4 24 220.4 19.37 19 220.5 12.32 12 220.6 5.39 5 220.7 0.78 0 335.5 1.6 1 335.6 2.96 2 335.7 4.99 4 335.8 8.47 8 335.9 13.85 13 336.0 20.16 20 336.1 25.31 25 336.2 27.47 27 336.3 25.87 25 336.4 20.68 20 336.5 13.17 13 336.6 5.76 5 336.7 0.96 0 411.3 0.66 0 411.4 2.27 2 411.5 5.18 5 411.6 9.81 9 411.7 17.97 17 411.8 32.13 32 411.9 52.14 52 412.0 73.6 73 412.1 90.56 90 412.2 99.61 99 412.3 100.0 99 412.4 90.78 90 412.5 70.88 70 412.6 43.42 43 412.7 17.3 17 412.8 1.3 1 //