ACCESSION: MSBNK-RIKEN_NPDepo-NGA01125
RECORD_TITLE: Perfamine; 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: 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$SPLASH: splash10-0002-0094000000-04b5a8f2ea2ed52ec9fe
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  245.2 0.58 0
  245.3 2.52 2
  245.4 5.94 5
  245.5 10.85 10
  245.6 18.81 18
  245.7 32.36 32
  245.8 51.83 51
  245.9 73.34 73
  246.0 90.88 90
  246.1 100.0 99
  246.2 98.63 98
  246.3 85.46 85
  246.4 61.03 60
  246.5 31.6 31
  246.6 7.9 7
  246.7 0.0 0
  313.4 1.23 1
  313.5 2.78 2
  313.6 5.55 5
  313.7 10.56 10
  313.8 18.66 18
  313.9 29.19 29
  314.0 39.5 39
  314.1 46.39 46
  314.2 48.07 48
  314.3 44.23 44
  314.4 35.04 35
  314.5 21.89 21
  314.6 8.79 8
  314.7 0.71 0
//