ACCESSION: MSBNK-RIKEN_NPDepo-NGA01126
RECORD_TITLE: Perfamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0091000000-1abb65b3ca237e828f5d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  230.7 2.48 2
  230.8 3.85 3
  230.9 5.2 5
  231.0 6.04 6
  231.1 6.21 6
  231.2 5.82 5
  231.3 4.8 4
  231.4 3.12 3
  245.2 0.8 0
  245.3 2.4 2
  245.4 5.34 5
  245.5 9.51 9
  245.6 15.97 15
  245.7 27.91 27
  245.8 47.61 47
  245.9 71.59 71
  246.0 91.38 91
  246.1 100.0 99
  246.2 95.27 95
  246.3 77.73 77
  246.4 50.64 50
  246.5 22.45 22
  246.6 3.2 3
  313.6 1.84 1
  313.7 3.46 3
  313.8 6.17 6
  313.9 9.76 9
  314.0 13.28 13
  314.1 15.68 15
  314.2 16.52 16
  314.3 15.53 15
  314.4 12.26 12
  314.5 7.17 7
  314.6 2.26 2
//