ACCESSION: MSBNK-Keio_Univ-KO004023
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0009000000-136b5256b656b11c43ed
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  94.700 19802.0 1
  105.100 311881.5 5
  106.900 14851.5 1
  120.800 34653.5 1
  128.700 39604.0 1
  131.900 44554.5 1
  134.100 133663.5 2
  135.200 29703.0 1
  148.800 39604.0 1
  150.400 54455.5 1
  151.900 24752.5 1
  156.300 49505.0 1
  162.900 14851.5 1
  168.000 34653.5 1
  168.400 39604.0 1
  171.400 49505.0 1
  185.400 1202971.5 18
  190.100 153465.5 2
  190.600 14851.5 1
  199.300 59406.0 1
  200.400 74257.5 1
  203.600 188119.0 3
  209.000 49505.0 1
  212.300 24752.5 1
  213.100 79208.0 1
  217.000 24752.5 1
  223.300 158416.0 2
  224.100 34653.5 1
  225.100 113861.5 2
  226.100 9901.0 1
  234.600 29703.0 1
  241.600 1123763.5 17
  246.400 19802.0 1
  255.900 94059.5 1
  259.700 445545.0 7
  272.500 44554.5 1
  274.400 29703.0 1
  304.400 84158.5 1
  315.600 341584.5 5
  317.400 54455.5 1
  332.600 66792146.0 999
//