ACCESSION: MSBNK-RIKEN_NPDepo-NGA02412
RECORD_TITLE: Crassicauline A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Crassicauline A
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₅H₄₉NO₁₀
CH$EXACT_MASS: 643.7815
CH$SMILES: CCN1C[C@]2(COC)CCC(OC)[C@@]34C5C[C@]6(O)C(OC)C[C@@](OC(C)=O)(C5[C@H]6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)[C@@H]14
CH$IUPAC: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,32+,33+,34-,35+/m1/s1
CH$LINK: CAS 79592-91-9
CH$LINK: CHEMSPIDER 138632 10227251
CH$LINK: INCHIKEY GAZDXIGXYWVWQX-MFPSJDIESA-N
CH$LINK: PUBCHEM CID:44662911

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$SPLASH: splash10-0006-0000009000-74d123620ce860bb8537
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  643.4 1.02 1
  643.5 3.07 3
  643.6 7.22 7
  643.7 14.15 14
  643.8 24.4 24
  643.9 38.32 38
  644.0 55.53 55
  644.1 74.01 73
  644.2 90.03 89
  644.3 99.69 99
  644.4 100.0 99
  644.5 88.85 88
  644.6 66.34 66
  644.7 37.83 37
  644.8 13.13 13
  644.9 0.69 0
//