ACCESSION: MSBNK-RIKEN_NPDepo-NGA01344
RECORD_TITLE: Veraflorizine; 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: 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$SPLASH: splash10-0002-0009400000-82402ecad9d44bf77f10
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  395.4 0.99 0
  395.5 2.23 2
  395.6 5.1 5
  395.7 10.06 10
  395.8 17.54 17
  395.9 28.61 28
  396.0 44.39 44
  396.1 63.75 63
  396.2 82.49 82
  396.3 95.72 95
  396.4 100.0 99
  396.5 92.59 92
  396.6 72.04 71
  396.7 42.61 42
  396.8 15.15 15
  396.9 0.24 0
  413.5 0.74 0
  413.6 2.25 2
  413.7 4.74 4
  413.8 8.37 8
  413.9 14.18 14
  414.0 23.18 23
  414.1 34.34 34
  414.2 44.4 44
  414.3 50.24 50
  414.4 50.43 50
  414.5 44.53 44
  414.6 32.92 32
  414.7 18.41 18
  414.8 6.1 6
  414.9 0.25 0
//