ACCESSION: MSBNK-Keio_Univ-KO004024
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0009000000-908c2e468892ac93bbe7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  71.100 14851.5 1
  80.900 103960.5 2
  83.200 54455.5 1
  84.700 29703.0 1
  92.700 29703.0 1
  95.400 44554.5 1
  96.800 79208.0 2
  101.300 29703.0 1
  104.700 94059.5 2
  107.200 54455.5 1
  111.400 103960.5 2
  121.000 282178.5 7
  129.400 34653.5 1
  131.000 29703.0 1
  132.300 24752.5 1
  134.200 69307.0 2
  139.200 475248.0 11
  149.000 24752.5 1
  149.500 49505.0 1
  154.900 14851.5 1
  155.600 29703.0 1
  157.500 44554.5 1
  163.800 14851.5 1
  167.400 59406.0 1
  185.200 673268.0 16
  190.200 64356.5 2
  193.700 24752.5 1
  203.300 84158.5 2
  205.000 9901.0 1
  209.200 69307.0 2
  222.300 19802.0 1
  223.300 94059.5 2
  225.300 59406.0 1
  241.300 64356.5 2
  244.300 29703.0 1
  246.200 108911.0 3
  248.300 34653.5 1
  272.700 44554.5 1
  274.400 544555.0 13
  276.600 94059.5 2
  286.300 14851.5 1
  288.000 24752.5 1
  289.600 64356.5 2
  302.500 495050.0 12
  303.700 89109.0 2
  304.500 1886140.5 45
  314.300 49505.0 1
  315.900 24752.5 1
  317.500 1173268.5 28
  330.400 509901.5 12
  331.700 69307.0 2
  332.400 41925784.5 999
//