ACCESSION: MSBNK-Keio_Univ-KO009237
RECORD_TITLE: Sanguinarine; LC-ESI-IT; MS2; m/z: 332; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.20

MS$FOCUSED_ION: PRECURSOR_M/Z 332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0039000000-c85daa2f888c3a5c8e7f
PK$ANNOTATION: m/z struct. num formula mass
  302.1 0 1 C19H12NO3 302.08172
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  95.1 78.47 1
  121.0 140.12 1
  165.2 121.26 1
  178.9 126.98 1
  189.0 754.99 2
  191.1 277.45 1
  191.8 62.49 1
  201.1 24.62 1
  202.1 62.29 1
  203.1 168.06 1
  203.9 105.55 1
  205.1 226.07 1
  206.1 18.33 1
  207.2 288.66 1
  215.0 139.52 1
  216.0 1777.12 4
  217.2 551.85 1
  218.1 4528.62 9
  219.1 309.36 1
  220.1 995.15 2
  222.2 52.93 1
  227.1 213.04 1
  228.1 1073.09 2
  231.2 259.22 1
  232.1 372.75 1
  233.1 1878.74 4
  234.1 24.26 1
  235.1 339.03 1
  240.0 61.95 1
  243.1 152.55 1
  244.1 15338.83 32
  245.1 262.02 1
  246.1 34702.76 72
  247.1 2040.63 4
  248.1 9011.01 19
  250.0 622.17 1
  250.9 70.72 1
  256.2 1834.18 4
  257.1 640.28 1
  258.1 690.02 1
  259.2 531.64 1
  260.1 1536.43 3
  261.1 3408.79 7
  262.1 510.24 1
  263.1 115.37 1
  264.2 151.06 1
  272.1 11245.13 23
  273.1 800.23 2
  274.1 119983.92 247
  275.1 6812.76 14
  276.2 35473.77 73
  278.2 275.09 1
  284.1 123.14 1
  286.1 1880.07 4
  287.1 282.76 1
  288.2 797.64 2
  289.1 5020.51 10
  290.1 2297.58 5
  290.7 46.59 1
  292.2 103.14 1
  300.0 299.97 1
  301.1 542.14 1
  302.1 98447.53 203
  303.1 8309.80 17
  304.2 484604.36 999
  304.9 209.86 1
  306.1 1119.10 2
  307.7 78.29 1
  313.0 20.59 1
  314.2 4622.65 10
  315.1 525.04 1
  316.1 1172.29 2
  317.1 85015.74 175
  318.2 618.36 1
  330.1 94.85 1
  331.1 25.75 1
  332.2 2197.75 5
  334.0 313.07 1
  347.0 28.54 1
  348.1 265.35 1
  349.2 427.79 1
  358.7 27.57 1
//