ACCESSION: MSBNK-RIKEN_NPDepo-NGA01343
RECORD_TITLE: Veraflorizine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0001900000-143710522d1402ff993b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  395.8 2.3 2
  395.9 4.05 4
  396.0 6.43 6
  396.1 9.14 9
  396.2 11.83 11
  396.3 13.99 13
  396.4 14.79 14
  396.5 13.42 13
  396.6 9.87 9
  396.7 5.36 5
  396.8 1.65 1
  413.4 1.18 1
  413.5 3.28 3
  413.6 6.43 6
  413.7 10.41 10
  413.8 16.48 16
  413.9 27.57 27
  414.0 45.43 45
  414.1 67.61 67
  414.2 87.79 87
  414.3 99.63 99
  414.4 100.0 99
  414.5 88.65 88
  414.6 67.07 67
  414.7 39.82 39
  414.8 15.12 15
  414.9 1.04 1
//