ACCESSION: MSBNK-Keio_Univ-KO009240
RECORD_TITLE: Sanguinarine; LC-ESI-IT; MS3; m/z: 332/274; [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 1.20/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 332/274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00ke-0090000000-41303df91a2d7d042aef
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  189.0 30.07 280
  192.1 6.62 62
  193.9 3.61 34
  215.0 7.22 67
  216.1 97.42 907
  217.1 25.30 236
  218.1 29.36 273
  220.1 10.43 97
  222.2 7.61 71
  223.1 8.22 77
  227.1 2.69 25
  228.2 8.61 80
  231.0 3.77 35
  232.1 8.51 79
  234.1 14.66 137
  235.1 8.91 83
  244.0 83.68 779
  245.0 50.05 466
  246.1 107.25 999
  247.2 1.46 14
  248.0 18.75 175
  250.1 10.15 95
  266.2 2.07 19
  274.1 78.19 728
  290.2 2.46 23
  292.2 23.95 223
  306.1 12.07 112
  331.2 2.23 21
  340.1 4.78 45
  360.9 1.68 16
//