ACCESSION: MSBNK-RIKEN_NPDepo-NGA01011
RECORD_TITLE: Vincadifformine; 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: 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$SPLASH: splash10-052r-0009000000-586323e6a9d4818e32ac
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  137.8 2.58 2
  137.9 3.87 3
  138.0 5.11 5
  138.1 5.91 5
  138.2 6.09 6
  138.3 5.65 5
  138.4 4.55 4
  138.5 2.88 2
  306.4 1.72 1
  306.5 3.82 3
  306.6 6.98 6
  306.7 12.35 12
  306.8 22.41 22
  306.9 38.0 37
  307.0 55.68 55
  307.1 70.17 70
  307.2 78.45 78
  307.3 78.96 78
  307.4 69.13 69
  307.5 48.5 48
  307.6 23.63 23
  307.7 4.83 4
  307.8 0.0 0
  338.3 0.4 0
  338.4 1.84 1
  338.5 4.75 4
  338.6 9.05 9
  338.7 15.36 15
  338.8 25.92 25
  338.9 42.65 42
  339.0 63.76 63
  339.1 83.69 83
  339.2 96.81 96
  339.3 100.0 99
  339.4 91.42 91
  339.5 70.4 70
  339.6 41.35 41
  339.7 14.68 14
  339.8 0.5 0
//