ACCESSION: MSBNK-RIKEN_NPDepo-NGA01879
RECORD_TITLE: Lasiocarpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0976500000-a5a9222ca3874d66cbf7
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  119.2 0.73 0
  119.3 1.68 1
  119.4 4.54 4
  119.5 10.54 10
  119.6 20.73 20
  119.7 35.91 35
  119.8 55.8 55
  119.9 77.14 77
  120.0 93.67 93
  120.1 100.0 99
  120.2 95.17 95
  120.3 81.28 81
  120.4 60.48 60
  120.5 35.94 35
  120.6 13.93 13
  120.7 1.33 1
  219.3 0.51 0
  219.4 1.97 1
  219.5 4.93 4
  219.6 9.95 9
  219.7 17.87 17
  219.8 29.44 29
  219.9 44.2 44
  220.0 59.27 59
  220.1 70.03 69
  220.2 72.82 72
  220.3 66.54 66
  220.4 52.27 52
  220.5 33.16 33
  220.6 14.71 14
  220.7 2.46 2
  237.7 2.63 2
  237.8 4.22 4
  237.9 6.49 6
  238.0 8.95 8
  238.1 10.78 10
  238.2 11.39 11
  238.3 10.58 10
  238.4 8.36 8
  238.5 5.18 5
  238.6 2.09 2
  335.3 0.81 0
  335.4 2.54 2
  335.5 5.35 5
  335.6 9.18 9
  335.7 14.97 14
  335.8 24.58 24
  335.9 38.74 38
  336.0 55.1 55
  336.1 68.97 68
  336.2 75.74 75
  336.3 72.44 72
  336.4 58.46 58
  336.5 37.1 37
  336.6 15.82 15
  336.7 1.9 1
  393.8 1.94 1
  393.9 3.2 3
  394.0 4.62 4
  394.1 5.85 5
  394.2 6.63 6
  394.3 6.76 6
  394.4 6.0 5
  394.5 4.32 4
  394.6 2.22 2
  411.4 1.39 1
  411.5 3.19 3
  411.6 6.03 6
  411.7 10.64 10
  411.8 18.43 18
  411.9 30.16 30
  412.0 44.21 44
  412.1 56.77 56
  412.2 64.18 64
  412.3 64.51 64
  412.4 57.07 57
  412.5 42.44 42
  412.6 24.2 24
  412.7 8.47 8
  412.8 0.39 0
//