ACCESSION: MSBNK-RIKEN_NPDepo-NGA01012
RECORD_TITLE: Vincadifformine; 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: 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$SPLASH: splash10-0a4i-0319000000-23ea9f6e24f54e517f36
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  123.5 1.25 1
  123.6 2.28 2
  123.7 4.31 4
  123.8 7.65 7
  123.9 11.67 11
  124.0 14.94 14
  124.1 16.3 16
  124.2 15.71 15
  124.3 13.73 13
  124.4 10.65 10
  124.5 6.72 6
  124.6 2.85 2
  137.5 2.05 2
  137.6 3.56 3
  137.7 6.49 6
  137.8 11.32 11
  137.9 17.2 17
  138.0 22.1 22
  138.1 24.46 24
  138.2 24.26 24
  138.3 21.96 21
  138.4 17.52 17
  138.5 11.22 11
  138.6 4.84 4
  138.7 0.63 0
  278.7 2.2 2
  278.8 3.71 3
  278.9 6.12 6
  279.0 9.04 9
  279.1 11.64 11
  279.2 13.11 13
  279.3 13.03 13
  279.4 11.25 11
  279.5 7.95 7
  279.6 4.05 4
  306.3 0.51 0
  306.4 1.83 1
  306.5 4.66 4
  306.6 9.1 9
  306.7 15.98 15
  306.8 27.68 27
  306.9 45.84 45
  307.0 67.98 67
  307.1 88.01 87
  307.2 100.0 99
  307.3 99.86 99
  307.4 85.2 85
  307.5 58.01 57
  307.6 27.51 27
  307.7 5.37 5
  307.8 0.0 0
  338.7 2.25 2
  338.8 3.85 3
  338.9 6.49 6
  339.0 9.91 9
  339.1 13.23 13
  339.2 15.56 15
  339.3 16.3 16
  339.4 14.9 14
  339.5 11.14 11
  339.6 6.02 6
  339.7 1.62 1
//