ACCESSION: MSBNK-RIKEN_NPDepo-NGA01451
RECORD_TITLE: Perforine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0091000000-0921312e34c99e68f659
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  217.4 1.31 1
  217.5 2.62 2
  217.6 5.04 5
  217.7 9.51 9
  217.8 16.44 16
  217.9 24.63 24
  218.0 31.59 31
  218.1 35.44 35
  218.2 35.66 35
  218.3 31.9 31
  218.4 23.88 23
  218.5 13.27 13
  218.6 4.02 4
  229.4 0.97 0
  229.5 2.06 2
  229.6 3.84 3
  229.7 6.75 6
  229.8 11.01 10
  229.9 16.04 16
  230.0 20.59 20
  230.1 23.34 23
  230.2 23.48 23
  230.3 20.59 20
  230.4 14.88 14
  230.5 7.89 7
  230.6 2.17 2
  267.7 1.64 1
  267.8 2.87 2
  267.9 4.44 4
  268.0 5.88 5
  268.1 6.86 6
  268.2 7.31 7
  268.3 7.06 7
  268.4 5.8 5
  268.5 3.68 3
  285.3 0.59 0
  285.4 2.43 2
  285.5 5.91 5
  285.6 11.9 11
  285.7 22.19 22
  285.8 38.17 38
  285.9 58.54 58
  286.0 78.77 78
  286.1 93.68 93
  286.2 100.0 99
  286.3 95.68 95
  286.4 78.83 78
  286.5 51.34 51
  286.6 22.22 22
  286.7 2.49 2
  303.6 1.87 1
  303.7 3.68 3
  303.8 6.65 6
  303.9 10.67 10
  304.0 15.1 15
  304.1 18.93 18
  304.2 21.14 21
  304.3 20.78 20
  304.4 17.23 17
  304.5 11.11 11
  304.6 4.66 4
  304.7 0.39 0
//