ACCESSION: MSBNK-Keio_Univ-KO004026
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01ba-0092000000-d8d44b51327d3e8b0a71
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.100 34653.5 10
  67.200 29703.0 8
  69.000 173267.5 49
  79.200 59406.0 17
  81.000 64356.5 18
  90.900 29703.0 8
  94.900 54455.5 16
  97.100 89109.0 25
  102.100 29703.0 8
  106.700 24752.5 7
  121.300 44554.5 13
  176.500 24752.5 7
  178.000 29703.0 8
  189.100 188119.0 54
  189.800 34653.5 10
  191.200 44554.5 13
  201.300 39604.0 11
  202.200 29703.0 8
  203.200 163366.5 47
  204.400 54455.5 16
  205.100 123762.5 35
  207.300 19802.0 6
  214.500 39604.0 11
  215.200 277228.0 79
  216.100 891090.0 254
  217.200 297030.0 85
  218.300 1440595.5 411
  219.400 79208.0 23
  226.300 24752.5 7
  228.300 84158.5 24
  229.400 49505.0 14
  230.000 29703.0 8
  231.100 257426.0 73
  233.200 361386.5 103
  244.400 925743.5 264
  245.300 183168.5 52
  246.300 2094061.5 597
  247.500 490099.5 140
  248.300 227723.0 65
  257.000 44554.5 13
  258.300 108911.0 31
  259.700 341584.5 97
  260.100 292079.5 83
  261.500 435644.0 124
  272.100 227723.0 65
  273.500 207921.0 59
  274.300 3504954.0 999
  275.500 678218.5 193
  276.600 311881.5 89
  285.900 103960.5 30
  287.400 351485.5 100
  288.200 158416.0 45
  289.200 410891.5 117
  302.500 391089.5 111
  303.300 133663.5 38
  304.400 722773.0 206
  315.800 133663.5 38
  316.100 450495.5 128
  317.400 1816833.5 518
  330.600 341584.5 97
  332.600 579208.5 165
//