ACCESSION: MSBNK-RIKEN_NPDepo-NGA01452
RECORD_TITLE: Perforine; 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$NAME: Perforine
CH$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$SPLASH: splash10-014i-0090000000-7864d14b59576acd3339
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  187.6 2.02 2
  187.7 3.72 3
  187.8 6.17 6
  187.9 8.7 8
  188.0 10.64 10
  188.1 11.67 11
  188.2 11.68 11
  188.3 10.46 10
  188.4 7.89 7
  188.5 4.5 4
  188.6 1.49 1
  201.7 2.49 2
  201.8 4.37 4
  201.9 6.77 6
  202.0 8.85 8
  202.1 9.93 9
  202.2 9.77 9
  202.3 8.3 8
  202.4 5.67 5
  202.5 2.67 2
  217.3 2.31 2
  217.4 4.31 4
  217.5 7.76 7
  217.6 14.61 14
  217.7 27.66 27
  217.8 47.33 47
  217.9 69.66 69
  218.0 88.43 88
  218.1 99.12 99
  218.2 100.0 99
  218.3 89.82 89
  218.4 67.91 67
  218.5 38.74 38
  218.6 12.79 12
  218.7 0.04 0
  229.4 1.78 1
  229.5 3.52 3
  229.6 6.57 6
  229.7 11.88 11
  229.8 19.95 19
  229.9 29.78 29
  230.0 38.78 38
  230.1 44.05 44
  230.2 43.59 43
  230.3 36.77 36
  230.4 24.96 24
  230.5 12.02 12
  230.6 2.67 2
  267.7 1.97 1
  267.8 3.31 3
  267.9 5.21 5
  268.0 7.18 7
  268.1 8.6 8
  268.2 9.17 9
  268.3 8.82 8
  268.4 7.41 7
  268.5 4.95 4
  268.6 2.21 2
  285.5 1.33 1
  285.6 2.51 2
  285.7 4.81 4
  285.8 8.91 8
  285.9 14.64 14
  286.0 20.58 20
  286.1 24.93 24
  286.2 26.67 26
  286.3 25.37 25
  286.4 20.71 20
  286.5 13.27 13
  286.6 5.57 5
  286.7 0.67 0
//