ACCESSION: MSBNK-Keio_Univ-KO009239
RECORD_TITLE: Sanguinarine; LC-ESI-IT; MS3; m/z: 332/304; [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 1.20/1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 332/304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0ufs-0094000000-a3e484cc622cde37fb9a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  205.2 3.84 19
  218.2 4.07 20
  245.0 19.29 96
  246.2 124.45 621
  247.0 15.91 79
  248.2 43.82 218
  258.2 7.22 36
  259.1 1.15 6
  260.9 2.07 10
  262.2 1.46 7
  273.1 12.06 60
  274.1 11.46 57
  275.2 140.76 702
  276.1 102.96 513
  287.9 3.92 20
  289.1 33.68 168
  303.2 77.27 385
  304.2 200.36 999
  318.2 2.93 15
//