ACCESSION: MSBNK-RIKEN_NPDepo-NGA01127
RECORD_TITLE: Perfamine; 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: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Perfamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.3564
CH$SMILES: COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(=O)C=C2
CH$IUPAC: InChI=1S/C18H19NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h5-8,10H,9H2,1-4H3
CH$LINK: CAS 59557-95-8
CH$LINK: INCHIKEY AOCCRKXUBBAOQI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3110227

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$SPLASH: splash10-0002-0090000000-6fdf84f57897ef3a2acb
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  230.4 1.54 1
  230.5 3.22 3
  230.6 6.12 6
  230.7 10.56 10
  230.8 16.54 16
  230.9 22.87 22
  231.0 27.27 27
  231.1 28.15 28
  231.2 25.49 25
  231.3 20.09 20
  231.4 13.0 12
  231.5 5.95 5
  231.6 1.05 1
  245.2 0.68 0
  245.3 3.02 3
  245.4 7.0 6
  245.5 12.35 12
  245.6 21.07 21
  245.7 36.13 36
  245.8 57.18 57
  245.9 78.72 78
  246.0 93.99 93
  246.1 100.0 99
  246.2 97.1 97
  246.3 84.63 84
  246.4 61.56 61
  246.5 32.54 32
  246.6 8.35 8
  246.7 0.0 0
  313.7 2.13 2
  313.8 3.9 3
  313.9 6.05 6
  314.0 7.97 7
  314.1 9.08 9
  314.2 9.27 9
  314.3 8.65 8
  314.4 7.07 7
  314.5 4.47 4
  314.6 1.68 1
//