ACCESSION: MSBNK-RIKEN_NPDepo-NGA01009
RECORD_TITLE: Vincadifformine; 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: Monoterpenoid indole alkaloids, Aspidosperma alkaloids, Indole alkaloids

CH$NAME: Vincadifformine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₂
CH$EXACT_MASS: 338.4536
CH$SMILES: CC[C@]12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32
CH$IUPAC: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19?,20-,21?/m0/s1
CH$LINK: CAS 3247-10-7
CH$LINK: CHEMSPIDER 85064
CH$LINK: INCHIKEY GIGFIWJRTMBSRP-KBWCOIMZSA-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$SPLASH: splash10-000i-0009000000-c439b28371ffc7340e19
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  306.9 2.68 2
  307.0 3.97 3
  307.1 5.18 5
  307.2 5.97 5
  307.3 6.1 6
  307.4 5.39 5
  307.5 3.86 3
  307.6 2.0 1
  338.4 1.47 1
  338.5 3.45 3
  338.6 6.27 6
  338.7 11.38 11
  338.8 22.02 21
  338.9 40.03 39
  339.0 62.36 62
  339.1 82.73 82
  339.2 96.35 96
  339.3 100.0 99
  339.4 89.55 89
  339.5 63.86 63
  339.6 31.38 31
  339.7 6.32 6
  339.8 0.0 0
//