MassBank Record: MSBNK-IPB_Halle-PB002121
ACCESSION: MSBNK-IPB_Halle-PB002121
RECORD_TITLE: Protopine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1441
COMMENT: CONFIDENCE confident structure
CH$NAME: Protopine
CH$NAME: Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-
CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids
CH$FORMULA: C20H19NO5
CH$EXACT_MASS: 353.12632
CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
CH$LINK: INCHIKEY
GPTFURBXHJWNHR-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4970
CH$LINK: COMPTOX
DTXSID90156282
AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f79-0936000000-da2afff6dba215da666a
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
32.000 25.789 1
44.000 315.593 30
45.000 62.039 5
58.000 61.631 5
59.000 13.780 0
91.000 81.785 7
107.000 91.732 8
108.000 11.667 0
109.000 12.864 0
119.000 194.568 18
120.000 13.480 0
131.000 24.766 1
132.000 23.457 1
135.000 289.837 27
146.000 13.053 0
147.000 65.754 5
148.000 16.622 0
149.000 2896.695 288
159.000 72.360 6
160.000 33.593 2
161.000 62.050 5
163.000 100.741 9
165.000 1072.878 106
167.000 12.469 0
173.000 40.366 3
174.000 16.032 0
175.000 325.415 31
176.000 127.470 11
177.000 386.428 37
178.000 246.711 23
179.000 29.336 1
187.000 80.439 7
188.000 5790.554 578
189.000 6800.087 679
190.000 313.075 30
192.000 101.588 9
193.000 10.145 0
195.000 170.076 16
200.000 10.669 0
201.000 26.321 1
202.000 21.109 1
204.000 126.073 11
205.000 21.726 1
206.000 1304.396 129
207.000 91.715 8
209.000 29.640 1
217.000 70.982 6
218.000 22.246 1
219.000 22.251 1
223.000 182.432 17
225.000 127.436 11
226.000 11.019 0
233.000 20.812 1
235.000 336.217 32
237.000 187.980 17
238.000 10.476 0
239.000 29.072 1
245.000 64.354 5
247.000 820.003 81
248.000 24.202 1
249.000 56.341 4
251.000 26.429 1
253.000 176.706 16
261.000 24.446 1
263.000 186.470 17
265.000 491.819 48
266.000 26.257 1
267.000 300.579 29
268.000 14.170 0
269.000 19.715 0
275.000 1725.646 171
276.000 18.199 0
277.000 58.859 4
278.000 226.076 21
279.000 41.062 3
280.000 23.764 1
281.000 42.226 3
283.000 115.986 10
289.000 25.337 1
291.000 51.966 4
292.000 49.565 3
293.000 435.785 42
294.000 25.845 1
295.000 320.867 31
296.000 20.239 1
304.000 11.186 0
305.000 362.949 35
306.000 242.308 23
307.000 73.036 6
308.000 13.765 0
311.000 103.964 9
320.000 208.180 19
321.000 284.104 27
322.000 10.858 0
323.000 383.278 37
324.000 47.006 3
325.000 20.635 1
326.000 13.226 0
332.000 12.831 0
334.000 260.628 25
335.000 17.312 0
336.000 959.545 94
337.000 15.149 0
353.000 32.301 2
354.000 10000.000 999
//