ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5154
CH$LINK: COMPTOX DTXSID0045204

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
//