ACCESSION: MSBNK-RIKEN_NPDepo-NGA01450
RECORD_TITLE: Perforine; 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$NAME: Perforine
CH$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$SPLASH: splash10-0f79-0095000000-cd6a94efb6fc40a288f6
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  217.6 1.44 1
  217.7 2.97 2
  217.8 5.61 5
  217.9 8.69 8
  218.0 11.06 11
  218.1 12.12 12
  218.2 11.95 11
  218.3 10.58 10
  218.4 7.84 7
  218.5 4.27 4
  218.6 1.23 1
  229.6 1.55 1
  229.7 2.89 2
  229.8 4.95 4
  229.9 7.23 7
  230.0 9.0 8
  230.1 9.76 9
  230.2 9.5 9
  230.3 8.26 8
  230.4 6.05 6
  230.5 3.27 3
  285.3 0.57 0
  285.4 1.93 1
  285.5 4.61 4
  285.6 9.41 9
  285.7 18.03 18
  285.8 32.45 32
  285.9 52.67 52
  286.0 74.77 74
  286.1 92.33 92
  286.2 100.0 99
  286.3 95.05 94
  286.4 76.97 76
  286.5 49.17 49
  286.6 20.78 20
  286.7 2.07 2
  303.4 1.26 1
  303.5 2.62 2
  303.6 5.37 5
  303.7 11.07 11
  303.8 21.49 21
  303.9 36.81 36
  304.0 54.24 54
  304.1 69.08 69
  304.2 77.21 77
  304.3 76.01 75
  304.4 64.1 64
  304.5 43.23 43
  304.6 20.21 20
  304.7 4.0 3
//