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MassBank Record: KO004022

Sanguinarine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004022
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
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$SMILES: C[n+1](c1)c(c54)c(ccc(cc(O6)c(OC6)c5)4)c(c2)c(cc(O3)c(OC3)2)1
CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(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 IUMDBPMWPHHBDU-UHFFFAOYSA-N

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 10 V

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

PK$SPLASH: splash10-001i-0009000000-a8160a16a83cd4fbc36a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  81.900 19802.0 1
  120.500 14851.5 1
  131.700 34653.5 1
  134.300 103960.5 1
  134.900 19802.0 1
  149.900 39604.0 1
  151.900 19802.0 1
  156.300 19802.0 1
  168.400 143564.5 1
  177.900 24752.5 1
  183.100 29703.0 1
  191.600 39604.0 1
  203.000 14851.5 1
  210.100 9901.0 1
  213.200 19802.0 1
  217.500 103960.5 1
  225.000 64356.5 1
  227.000 14851.5 1
  232.800 19802.0 1
  234.300 39604.0 1
  241.600 103960.5 1
  243.400 39604.0 1
  255.400 113861.5 1
  256.100 509901.5 5
  270.300 24752.5 1
  272.500 544555.0 5
  282.000 14851.5 1
  297.300 44554.5 1
  299.200 19802.0 1
  315.600 3920796.0 36
  332.600 108495158.0 999
//

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