MassBank Record: MSBNK-IPB_Halle-PB002201
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
//
system version 2.2.8-SNAPSHOT