MassBank Record: MSBNK-RIKEN_NPDepo-NGA00564
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00564
RECORD_TITLE: Demecolcine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Phenethylisoquinoline alkaloids, Colchicine alkaloids
CH$NAME: Demecolcine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H25NO5
CH$EXACT_MASS: 371.4371
CH$SMILES: CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
CH$IUPAC: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
CH$LINK: CAS
477-30-5
CH$LINK: CHEMSPIDER
191135
CH$LINK: INCHIKEY
NNJPGOLRFBJNIW-HNNXBMFYSA-N
CH$LINK: COMPTOX
DTXSID7020342
CH$LINK: PUBCHEM
CID:220401
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0098000000-0b9dcb62664a3e9c8555
PK$NUM_PEAK: 496
PK$PEAK: m/z int. rel.int.
55.6 2.87 2
55.7 4.34 4
55.8 6.55 6
55.9 8.79 8
56.0 10.1 10
56.1 10.18 10
56.2 9.33 9
56.3 7.64 7
56.4 5.12 5
56.5 2.43 2
69.6 2.66 2
69.7 4.13 4
69.8 6.45 6
69.9 8.99 8
70.0 11.05 11
70.1 12.22 12
70.2 12.19 12
70.3 10.53 10
70.4 7.3 7
70.5 3.63 3
71.4 2.48 2
71.5 3.72 3
71.6 6.14 6
71.7 10.18 10
71.8 15.37 15
71.9 20.26 20
72.0 23.23 23
72.1 23.5 23
72.2 21.22 21
72.3 16.87 16
72.4 11.03 11
72.5 5.05 5
72.6 0.86 0
180.6 1.94 1
180.7 3.21 3
180.8 5.19 5
180.9 7.3 7
181.0 8.82 8
181.1 9.51 9
181.2 9.39 9
181.3 8.15 8
181.4 5.63 5
181.5 2.58 2
234.7 2.36 2
234.8 4.07 4
234.9 5.55 5
235.0 6.04 6
235.1 5.65 5
235.2 4.96 4
235.3 4.15 4
238.7 2.39 2
238.8 3.76 3
238.9 5.1 5
239.0 6.39 6
239.1 7.47 7
239.2 7.76 7
239.3 6.76 6
239.4 4.83 4
239.8 3.86 3
239.9 5.46 5
240.0 6.91 6
240.1 7.75 7
240.2 7.58 7
240.3 6.22 6
240.7 3.11 3
240.8 5.16 5
240.9 7.28 7
241.0 8.8 8
241.1 9.24 9
241.2 8.51 8
241.3 6.85 6
241.4 4.69 4
248.8 2.88 2
248.9 4.19 4
249.0 5.47 5
249.1 6.61 6
249.2 7.16 7
249.3 6.61 6
249.4 5.09 5
249.8 3.63 3
249.9 5.3 5
250.0 7.18 7
250.1 8.52 8
250.2 8.67 8
250.3 7.53 7
250.4 5.52 5
250.7 3.14 3
250.8 6.23 6
250.9 10.58 10
251.0 14.1 14
251.1 15.07 15
251.2 13.41 13
251.3 10.38 10
251.4 7.19 7
251.8 4.36 4
251.9 5.88 5
252.0 6.81 6
252.1 7.18 7
252.2 7.02 7
252.3 6.02 6
252.4 4.18 4
252.8 3.83 3
252.9 5.8 5
253.0 7.43 7
253.1 8.26 8
253.2 8.12 8
253.3 7.07 7
253.4 5.34 5
254.7 3.04 3
254.8 5.31 5
254.9 7.82 7
255.0 9.5 9
255.1 9.86 9
255.2 9.22 9
255.3 8.09 8
255.6 5.18 5
255.7 7.16 7
255.8 11.05 11
255.9 15.47 15
256.0 18.94 18
256.1 20.65 20
256.2 20.31 20
256.3 17.74 17
256.4 13.0 12
256.5 7.35 7
256.8 3.2 3
256.9 5.27 5
257.0 6.66 6
257.1 7.07 7
257.2 6.69 6
257.3 5.52 5
257.4 3.67 3
264.7 2.53 2
264.8 4.46 4
264.9 6.37 6
265.0 7.27 7
265.1 7.02 7
265.2 6.35 6
265.3 5.99 5
265.4 5.68 5
265.5 4.74 4
265.6 3.52 3
265.7 3.28 3
265.8 4.74 4
265.9 7.29 7
266.0 9.62 9
266.1 10.67 10
266.2 9.99 9
266.3 7.99 7
266.6 4.92 4
266.7 7.12 7
266.8 10.92 10
266.9 15.49 15
267.0 19.27 19
267.1 20.97 20
267.2 20.4 20
267.3 17.89 17
267.4 13.64 13
267.5 8.4 8
267.8 4.25 4
267.9 6.91 6
268.0 9.57 9
268.1 11.6 11
268.2 12.39 12
268.3 11.37 11
268.4 8.6 8
268.5 5.16 5
269.8 4.43 4
269.9 6.25 6
270.0 7.86 7
270.1 8.81 8
270.2 8.77 8
270.3 7.46 7
270.4 5.17 5
270.8 3.1 3
270.9 4.75 4
271.0 5.99 5
271.1 6.36 6
271.2 5.95 5
271.3 5.18 5
271.4 4.29 4
271.5 3.46 3
271.6 3.22 3
271.7 4.19 4
271.8 6.35 6
271.9 8.81 8
272.0 10.57 10
272.1 11.27 11
272.2 11.14 11
272.3 10.16 10
272.4 7.94 7
272.5 4.67 4
276.7 2.79 2
276.8 4.3 4
276.9 6.71 6
277.0 9.16 9
277.1 10.47 10
277.2 10.1 10
277.3 8.5 8
277.6 5.43 5
277.7 7.82 7
277.8 12.1 12
277.9 16.91 16
278.0 20.61 20
278.1 22.28 22
278.2 21.8 21
278.3 19.25 19
278.4 14.83 14
278.7 7.22 7
278.8 11.63 11
278.9 18.24 18
279.0 24.62 24
279.1 28.6 28
279.2 28.8 28
279.3 24.8 24
279.4 17.47 17
279.5 9.41 9
279.8 5.27 5
279.9 8.35 8
280.0 10.86 10
280.1 12.52 12
280.2 12.98 12
280.3 11.6 11
280.4 8.48 8
280.7 3.2 3
280.8 5.58 5
280.9 8.73 8
281.0 11.09 11
281.1 12.09 12
281.2 12.33 12
281.3 12.14 12
281.6 7.84 7
281.7 11.68 11
281.8 20.82 20
281.9 32.07 32
282.0 41.2 41
282.1 45.98 45
282.2 46.0 45
282.3 40.76 40
282.4 30.28 30
282.5 17.43 17
282.8 8.31 8
282.9 13.59 13
283.0 17.33 17
283.1 18.53 18
283.2 17.55 17
283.3 14.68 14
283.4 10.33 10
283.5 5.94 5
283.8 5.85 5
283.9 8.28 8
284.0 10.04 10
284.1 10.93 10
284.2 11.14 11
284.3 10.63 10
284.4 8.99 8
284.7 4.3 4
284.8 7.63 7
284.9 12.92 12
285.0 18.14 18
285.1 21.61 21
285.2 22.12 22
285.3 18.98 18
285.4 12.76 12
285.5 5.94 5
286.6 2.55 2
286.7 4.44 4
286.8 7.56 7
286.9 10.99 10
287.0 13.77 13
287.1 15.38 15
287.2 15.44 15
287.3 13.26 13
287.4 8.87 8
287.5 3.86 3
292.8 3.41 3
292.9 5.03 5
293.0 6.57 6
293.1 7.51 7
293.2 7.68 7
293.3 7.12 7
293.4 6.02 6
293.5 4.8 4
293.6 4.3 4
293.7 5.39 5
293.8 8.43 8
293.9 12.96 12
294.0 17.79 17
294.1 21.36 21
294.2 22.53 22
294.3 21.12 21
294.4 17.72 17
294.6 11.97 11
294.7 15.05 15
294.8 23.5 23
294.9 34.21 34
295.0 42.65 42
295.1 46.1 46
295.2 44.27 44
295.3 37.59 37
295.4 27.07 27
295.5 15.65 15
295.8 9.14 9
295.9 14.43 14
296.0 19.53 19
296.1 23.08 23
296.2 23.63 23
296.3 20.17 20
296.4 13.58 13
296.5 6.66 6
296.8 2.99 2
296.9 5.63 5
297.0 7.89 7
297.1 9.02 9
297.2 8.93 8
297.3 7.93 7
297.4 6.39 6
297.7 3.79 3
297.8 6.45 6
297.9 10.31 10
298.0 13.2 13
298.1 14.0 13
298.2 13.23 13
298.3 11.52 11
298.4 8.74 8
298.5 5.16 5
298.8 2.65 2
298.9 4.43 4
299.0 5.73 5
299.1 6.4 6
299.2 6.76 6
299.3 6.72 6
299.4 5.81 5
299.8 5.02 5
299.9 7.23 7
300.0 8.83 8
300.1 9.51 9
300.2 9.26 9
300.3 7.94 7
300.4 5.57 5
307.6 2.16 2
307.7 3.65 3
307.8 6.16 6
307.9 9.11 9
308.0 11.93 11
308.1 14.28 14
308.2 15.57 15
308.3 14.94 14
308.4 12.18 12
308.7 7.55 7
308.8 12.19 12
308.9 19.24 19
309.0 26.54 26
309.1 31.67 31
309.2 32.86 32
309.3 29.85 29
309.4 24.2 24
309.6 18.78 18
309.7 26.73 26
309.8 43.84 43
309.9 66.69 66
310.0 87.94 87
310.1 100.0 99
310.2 99.04 98
310.3 85.42 85
310.4 62.36 62
310.5 36.42 36
310.8 19.53 19
310.9 31.76 31
311.0 41.08 41
311.1 44.98 44
311.2 44.3 44
311.3 39.44 39
311.4 30.26 30
311.5 18.75 18
311.8 10.41 10
311.9 18.13 18
312.0 26.47 26
312.1 32.44 32
312.2 34.16 34
312.3 31.25 31
312.4 24.45 24
312.5 15.65 15
312.6 8.07 8
312.8 6.1 6
312.9 9.8 9
313.0 13.27 13
313.1 15.61 15
313.2 16.89 16
313.3 16.53 16
313.4 13.6 13
313.5 8.66 8
313.8 4.68 4
313.9 7.85 7
314.0 10.8 10
314.1 12.61 12
314.2 12.76 12
314.3 11.1 11
314.4 8.1 8
314.5 4.84 4
314.8 2.81 2
314.9 4.88 4
315.0 6.98 6
315.1 8.21 8
315.2 8.32 8
315.3 7.45 7
315.4 5.69 5
315.5 3.35 3
323.6 5.33 5
323.7 6.72 6
323.8 10.47 10
323.9 15.91 15
324.0 21.18 21
324.1 24.3 24
324.2 24.26 24
324.3 21.18 21
324.4 15.96 15
324.5 10.1 10
324.8 5.4 5
324.9 8.13 8
325.0 10.83 10
325.1 12.73 12
325.2 13.35 13
325.3 12.35 12
325.4 9.87 9
325.6 6.03 6
325.7 8.66 8
325.8 15.38 15
325.9 24.48 24
326.0 32.77 32
326.1 37.15 37
326.2 36.22 36
326.3 30.36 30
326.4 21.11 21
326.5 11.0 10
326.6 3.21 3
328.8 2.11 2
328.9 3.58 3
329.0 4.73 4
329.1 5.31 5
329.2 5.33 5
329.3 4.77 4
329.4 3.56 3
339.6 3.95 3
339.7 5.34 5
339.8 8.53 8
339.9 13.06 13
340.0 17.98 17
340.1 22.22 22
340.2 24.43 24
340.3 23.11 23
340.4 17.96 17
340.5 10.93 10
340.8 6.51 6
340.9 10.6 10
341.0 13.71 13
341.1 14.97 14
341.2 15.12 15
341.3 14.67 14
341.4 13.06 13
341.7 8.01 8
341.8 12.19 12
341.9 18.16 18
342.0 23.84 23
342.1 28.41 28
342.2 31.1 31
342.3 29.89 29
342.4 23.31 23
342.5 13.19 13
342.6 4.09 4
343.9 3.44 3
344.0 4.67 4
344.1 5.88 5
344.2 6.55 6
344.3 6.14 6
344.4 4.56 4
344.5 2.4 2
356.8 3.61 3
356.9 5.76 5
357.0 7.83 7
357.1 9.27 9
357.2 9.63 9
357.3 8.39 8
357.4 5.57 5
357.5 2.32 2
371.6 2.51 2
371.7 4.07 4
371.8 7.2 7
371.9 12.1 12
372.0 17.55 17
372.1 21.56 21
372.2 22.94 22
372.3 21.49 21
372.4 17.27 17
372.5 10.84 10
372.6 4.27 4
//
system version 2.2.8-SNAPSHOT