ACCESSION: KO009241
RECORD_TITLE: Sanguinarine; LC-ESI-IT; MS3; m/z: 332/246; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S042
COMMENT: [MS2] KO009237

CH$NAME: Sanguinarine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₄NO₄⁺
CH$EXACT_MASS: 332.09228
CH$SMILES: C[n+1](c1)c(c54)c(ccc(cc(O6)c(OC6)c5)4)c(c2)c1c(O3)c(OC3)c2
CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
CH$LINK: CAS 2447-54-3
CH$LINK: CHEBI 17183
CH$LINK: KEGG C06162
CH$LINK: NIKKAJI J7.576K
CH$LINK: PUBCHEM SID:8418
CH$LINK: INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0045204

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.20/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 332/246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00kb-0090000000-f6db2301c4e56869fe39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  191.1 6.24 33
  194.1 2.75 15
  204.1 20.75 110
  205.1 15.42 82
  207.1 0.83 4
  217.0 26.54 141
  218.1 187.83 999
  218.9 4.33 23
  222.0 50.03 266
  228.5 8.83 47
  231.0 4.50 24
  234.2 4.83 26
  245.1 130.27 693
  246.1 163.52 870
  262.0 2.00 11
  264.1 24.23 129
//