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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02253

Korseveriline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02253
RECORD_TITLE: Korseveriline; 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: Steroidal alkaloids, Cevanine alkaloids

CH$NAME: Korseveriline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C27H45NO3
CH$EXACT_MASS: 431.6646
CH$SMILES: C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1
CH$IUPAC: InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20+,21+,22-,23-,24+,25-,26-,27+/m1/s1
CH$LINK: CAS 21851-05-8
CH$LINK: CHEMSPIDER 4477302
CH$LINK: INCHIKEY NQGYOUYEGZOZBN-QAJIXOGVSA-N
CH$LINK: PUBCHEM CID:16406745

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$SPLASH: splash10-001i-0000900000-23cdf4a317d49de92771
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  431.5 0.86 0
  431.6 3.26 3
  431.7 7.99 7
  431.8 16.18 16
  431.9 29.4 29
  432.0 47.91 47
  432.1 68.9 68
  432.2 87.24 87
  432.3 98.44 98
  432.4 100.0 99
  432.5 90.37 90
  432.6 69.43 69
  432.7 41.63 41
  432.8 16.18 16
  432.9 1.37 1
//

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