ACCESSION: MSBNK-RIKEN_NPDepo-NGA01880
RECORD_TITLE: Lasiocarpine; 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$NAME: Lasiocarpine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₃₃NO₇
CH$EXACT_MASS: 411.4997
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: CHEMSPIDER 4882008
CH$LINK: INCHIKEY QHOZSLCIKHUPSU-UHLCJWRDSA-N
CH$LINK: PUBCHEM CID:5355259

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$SPLASH: splash10-00di-0910000000-4f7d7a166f31df76e55c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  119.2 1.01 1
  119.3 2.4 2
  119.4 5.45 5
  119.5 11.27 11
  119.6 21.56 21
  119.7 37.61 37
  119.8 58.21 58
  119.9 78.99 78
  120.0 94.24 94
  120.1 100.0 99
  120.2 95.3 95
  120.3 80.83 80
  120.4 58.39 58
  120.5 32.68 32
  120.6 11.24 11
  120.7 0.24 0
  219.7 2.32 2
  219.8 3.78 3
  219.9 5.5 5
  220.0 7.09 7
  220.1 8.09 8
  220.2 8.25 8
  220.3 7.58 7
  220.4 6.21 6
  220.5 4.29 4
  220.6 2.23 2
  237.8 2.51 2
  237.9 3.68 3
  238.0 4.79 4
  238.1 5.51 5
  238.2 5.65 5
  238.3 5.17 5
  238.4 4.11 4
  238.5 2.66 2
  335.8 2.26 2
  335.9 3.71 3
  336.0 5.37 5
  336.1 6.79 6
  336.2 7.59 7
  336.3 7.5 7
  336.4 6.35 6
  336.5 4.29 4
  336.6 2.0 1
//