MassBank Record: PB002201



 Sanguinarine; LC-ESI-QQ; MS2; CE:35 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002201
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-0fz9-0089000000-f8aef246d6f8f144f417 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 36.000 16.095 0 51.000 12.069 0 103.000 23.699 1 125.000 19.088 0 162.000 11.874 0 163.000 10.678 0 175.000 17.445 0 176.000 30.059 2 177.000 26.082 1 179.000 34.524 2 181.000 31.490 2 187.000 16.851 0 189.000 134.809 12 190.000 17.038 0 191.000 29.302 1 200.000 11.085 0 201.000 38.623 2 202.000 72.805 6 203.000 70.129 6 204.000 110.199 10 205.000 78.367 6 206.000 31.506 2 207.000 32.515 2 212.000 25.496 1 214.000 60.069 5 215.000 161.371 15 216.000 818.808 80 217.000 237.745 22 218.000 1068.257 105 219.000 126.392 11 220.000 65.103 5 226.000 53.815 4 227.000 56.238 4 228.000 175.286 16 229.000 40.192 3 230.000 72.048 6 231.000 100.139 9 232.000 92.209 8 233.000 381.606 37 234.000 62.671 5 235.000 33.523 2 242.000 16.949 0 243.000 24.894 1 244.000 1468.243 145 245.000 96.373 8 246.000 4221.472 421 247.000 641.985 63 248.000 615.472 60 249.000 27.188 1 254.000 15.395 0 256.000 28.058 1 257.000 104.319 9 258.000 153.449 14 259.000 242.113 23 260.000 207.085 19 261.000 545.091 53 262.000 106.539 9 263.000 10.695 0 266.000 14.306 0 271.000 12.435 0 272.000 207.670 19 273.000 156.475 14 274.000 9256.223 924 275.000 1134.124 112 276.000 1237.085 122 277.000 65.030 5 282.000 11.500 0 284.000 30.742 2 286.000 127.579 11 287.000 382.127 37 288.000 314.291 30 289.000 1015.491 100 290.000 130.873 12 291.000 11.443 0 301.000 105.881 9 302.000 1810.121 180 303.000 514.390 50 304.000 4725.030 471 305.000 224.944 21 314.000 68.332 5 315.000 76.440 6 316.000 442.431 43 317.000 7423.567 741 318.000 135.541 12 322.000 10.516 0 330.000 1707.477 169 331.000 113.078 10 332.000 10000.000 999 333.000 519.717 50 341.000 24.537 1 //