ACCESSION: MSBNK-RIKEN_NPDepo-NGA01878
RECORD_TITLE: Lasiocarpine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0122900000-67e5516262132cfb730a
PK$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
//