MassBank Record: PB002202



 Sanguinarine; LC-ESI-QQ; MS2; CE:40 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002202
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:40 eV; M+
DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1581
COMMENT: CONFIDENCE: confident structure

CH$NAME: Sanguinarine CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl- CH$COMPOUND_CLASS: Natural Product; Benzophenanthridine Alkaloids CH$FORMULA: C20H14NO4+ CH$EXACT_MASS: 332.09228 CH$SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 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: INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5154
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-01ba-0093000000-8e78de64c96cdc678a00 PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 26.000 19.859 0 34.000 20.422 1 40.000 11.705 0 41.000 11.770 0 42.000 27.536 1 47.000 11.510 0 52.000 31.520 2 63.000 14.629 0 75.000 23.811 1 76.000 16.643 0 77.000 12.441 0 94.000 14.076 0 98.000 10.828 0 101.000 15.776 0 118.000 11.943 0 120.000 32.203 2 121.000 19.220 0 130.000 15.170 0 131.000 10.406 0 138.000 20.519 1 144.000 20.617 1 153.000 14.477 0 162.000 13.178 0 164.000 14.336 0 165.000 23.345 1 175.000 12.604 0 176.000 33.220 2 177.000 87.231 7 178.000 52.873 4 179.000 81.568 7 180.000 21.266 1 181.000 62.391 5 188.000 60.236 5 189.000 746.961 73 190.000 196.799 18 191.000 112.081 10 192.000 13.199 0 194.000 15.462 0 197.000 17.433 0 200.000 10.752 0 201.000 180.687 17 202.000 183.730 17 203.000 337.293 32 204.000 300.814 29 205.000 258.173 24 206.000 48.899 3 207.000 53.393 4 213.000 13.199 0 214.000 150.856 14 215.000 781.589 77 216.000 2461.082 245 217.000 1052.387 104 218.000 3342.245 333 219.000 338.149 32 220.000 126.666 11 221.000 24.092 1 224.000 25.121 1 226.000 83.527 7 227.000 165.842 15 228.000 387.492 37 229.000 157.039 14 230.000 102.401 9 231.000 386.258 37 232.000 438.113 42 233.000 1032.691 102 234.000 114.062 10 235.000 54.833 4 240.000 43.778 3 241.000 23.540 1 242.000 35.906 2 243.000 69.722 5 244.000 2909.124 289 245.000 524.954 51 246.000 5418.769 540 247.000 1614.070 160 248.000 818.772 80 249.000 26.074 1 251.000 16.881 0 256.000 165.052 15 257.000 301.149 29 258.000 203.426 19 259.000 982.947 97 260.000 541.001 53 261.000 1137.918 112 262.000 138.491 12 263.000 25.034 1 267.000 16.253 0 270.000 20.562 1 272.000 436.944 42 273.000 619.580 60 274.000 10000.000 999 275.000 2030.548 202 276.000 1207.412 119 277.000 19.447 0 280.000 17.422 0 284.000 32.820 2 285.000 26.767 1 286.000 238.011 22 287.000 746.755 73 288.000 790.349 78 289.000 1130.772 112 290.000 147.770 13 291.000 20.519 1 292.000 37.855 2 294.000 13.015 0 300.000 43.258 3 301.000 46.279 3 302.000 1259.257 124 303.000 573.333 56 304.000 2934.819 292 305.000 60.410 5 308.000 11.153 0 314.000 112.568 10 315.000 76.792 6 316.000 1100.431 109 317.000 7036.499 702 318.000 188.148 17 321.000 13.470 0 330.000 1094.324 108 331.000 68.108 5 332.000 4383.446 437 333.000 182.106 17 336.000 25.327 1 347.000 12.333 0 //