ACCESSION: MSBNK-RIKEN_NPDepo-NGA01449
RECORD_TITLE: Perforine; 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$NAME: Perforine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.4037
CH$SMILES: COc1c2c(nc3occc13)C(CCC(C)(C)O)(OC)C(O)CC2
CH$IUPAC: InChI=1S/C18H25NO5/c1-17(2,21)8-9-18(23-4)13(20)6-5-11-14(22-3)12-7-10-24-16(12)19-15(11)18/h7,10,13,20-21H,5-6,8-9H2,1-4H3
CH$LINK: CAS 18063-20-2
CH$LINK: CHEMSPIDER 559715
CH$LINK: INCHIKEY KHGNFPUMBJSZSM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:644731

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$SPLASH: splash10-0udi-0039000000-4222dc13b6dc17f64838
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  285.4 0.65 0
  285.5 1.91 1
  285.6 4.01 4
  285.7 7.38 7
  285.8 12.93 12
  285.9 20.77 20
  286.0 29.19 29
  286.1 35.64 35
  286.2 38.43 38
  286.3 36.73 36
  286.4 30.0 29
  286.5 19.23 19
  286.6 8.11 8
  286.7 0.84 0
  303.3 0.23 0
  303.4 1.41 1
  303.5 4.14 4
  303.6 8.96 8
  303.7 17.15 17
  303.8 30.74 30
  303.9 50.3 50
  304.0 72.68 72
  304.1 91.51 91
  304.2 100.0 99
  304.3 93.57 93
  304.4 72.21 72
  304.5 42.56 42
  304.6 15.86 15
  304.7 0.61 0
  335.7 2.43 2
  335.8 4.02 4
  335.9 6.56 6
  336.0 9.97 9
  336.1 13.51 13
  336.2 15.98 15
  336.3 16.42 16
  336.4 14.42 14
  336.5 10.28 10
  336.6 5.3 5
  336.7 1.32 1
//