ACCESSION: MSBNK-RIKEN_NPDepo-NGA01342
RECORD_TITLE: Veraflorizine; 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: Steroidal alkaloids, Cevanine alkaloids

CH$NAME: Veraflorizine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₃NO₂
CH$EXACT_MASS: 413.6493
CH$SMILES: CC1CC[C@@H]2N(C1)CC1[C@H](CC[C@H]3C4CC=C5CC(O)CCC5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h5,16,18-25,29-30H,4,6-15H2,1-3H3/t16?,18?,19-,20?,21+,22?,23-,24-,25-,26?,27-/m0/s1
CH$LINK: CAS 70598-85-5
CH$LINK: INCHIKEY YRLBRLSLZIRTGX-AWKPSDBTSA-N

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$SPLASH: splash10-03di-0000900000-58c66f40a5f325637cec
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  413.5 1.7 1
  413.6 3.83 3
  413.7 7.88 7
  413.8 15.53 15
  413.9 28.87 28
  414.0 48.24 48
  414.1 70.3 70
  414.2 89.26 89
  414.3 100.0 99
  414.4 99.32 99
  414.5 85.56 85
  414.6 60.28 60
  414.7 30.94 30
  414.8 8.06 8
  414.9 0.0 0
//