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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02409

Crassicauline A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02409
RECORD_TITLE: Crassicauline A; 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: 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$SPLASH: splash10-0006-0000029000-31fb8697ffc5d3de61e8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  551.8 1.89 1
  551.9 2.96 2
  552.0 4.16 4
  552.1 5.09 5
  552.2 5.56 5
  552.3 5.63 5
  552.4 5.35 5
  552.5 4.51 4
  552.6 3.05 3
  583.5 0.99 0
  583.6 2.04 2
  583.7 4.02 4
  583.8 7.33 7
  583.9 11.8 11
  584.0 16.45 16
  584.1 20.15 20
  584.2 22.48 22
  584.3 23.68 23
  584.4 23.64 23
  584.5 21.31 21
  584.6 15.92 15
  584.7 8.71 8
  584.8 2.57 2
  643.3 0.54 0
  643.4 2.09 2
  643.5 4.85 4
  643.6 8.81 8
  643.7 14.88 14
  643.8 25.17 25
  643.9 40.91 40
  644.0 59.93 59
  644.1 77.52 77
  644.2 90.22 90
  644.3 97.69 97
  644.4 100.0 99
  644.5 94.34 94
  644.6 77.07 76
  644.7 49.92 49
  644.8 22.02 21
  644.9 3.33 3
//

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