ACCESSION: MSBNK-Keio_Univ-KO004025
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S042

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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0049000000-b15f0155462f7f9e3ab5
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
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  73.300 34653.5 4
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//