ACCESSION: MSBNK-RIKEN_NPDepo-NGA01128
RECORD_TITLE: Perfamine; 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: 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$SPLASH: splash10-001i-0090000000-3e8827749d6dbf43e5cd
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  215.7 2.73 2
  215.8 4.03 4
  215.9 5.24 5
  216.0 5.85 5
  216.1 5.76 5
  216.2 5.18 5
  216.3 4.18 4
  216.4 2.78 2
  230.2 1.11 1
  230.3 2.88 2
  230.4 6.61 6
  230.5 13.15 13
  230.6 24.18 24
  230.7 41.03 40
  230.8 62.06 61
  230.9 81.98 81
  231.0 95.3 95
  231.1 100.0 99
  231.2 96.27 96
  231.3 82.97 82
  231.4 59.26 59
  231.5 30.4 30
  231.6 7.09 7
  231.7 0.0 0
  245.4 1.72 1
  245.5 3.23 3
  245.6 5.51 5
  245.7 9.3 9
  245.8 15.11 15
  245.9 22.04 22
  246.0 27.85 27
  246.1 30.61 30
  246.2 29.71 29
  246.3 25.09 25
  246.4 17.29 17
  246.5 8.44 8
  246.6 1.74 1
//