ACCESSION: MSBNK-NaToxAq-NA002876
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2309
CH$NAME: Aconitin
CH$NAME: Aconitine
CH$NAME: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C34H47NO11
CH$EXACT_MASS: 645.3149
CH$SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
CH$LINK: CAS
302-27-2
CH$LINK: CHEBI
2430
CH$LINK: KEGG
C06091
CH$LINK: PUBCHEM
CID:245005
CH$LINK: INCHIKEY
XFSBVAOIAHNAPC-XTHSEXKGSA-N
CH$LINK: CHEMSPIDER
214292
CH$LINK: COMPTOX
DTXSID4046319
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.743 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 646.3222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0aor-0936270000-2bc40051046b67313242
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0489 C4H7O+ 1 71.0491 -3.44
75.0441 C3H7O2+ 1 75.0441 0.68
79.0543 C6H7+ 1 79.0542 0.32
84.0812 C5H10N+ 1 84.0808 4.46
85.0283 C4H5O2+ 1 85.0284 -1.71
102.0912 C5H12NO+ 1 102.0913 -1
105.0335 C7H5O+ 1 105.0335 0.23
108.0806 C7H10N+ 1 108.0808 -1.72
109.0648 C7H9O+ 1 109.0648 0.31
110.0964 C7H12N+ 1 110.0964 0.18
111.0804 C7H11O+ 1 111.0804 -0.11
113.0836 C6H11NO+ 1 113.0835 0.53
117.07 C9H9+ 1 117.0699 1.14
121.0649 C8H9O+ 1 121.0648 1.2
122.0967 C8H12N+ 1 122.0964 2.14
129.0698 C10H9+ 1 129.0699 -0.48
131.0857 C10H11+ 1 131.0855 1.63
137.0596 C8H9O2+ 1 137.0597 -0.43
140.1071 C8H14NO+ 1 140.107 0.61
141.091 C8H13O2+ 1 141.091 -0.22
142.1228 C8H16NO+ 1 142.1226 0.8
145.0644 C10H9O+ 1 145.0648 -2.64
147.044 C9H7O2+ 1 147.0441 -0.7
147.0803 C10H11O+ 1 147.0804 -0.76
152.107 C9H14NO+ 1 152.107 -0.26
155.086 C12H11+ 1 155.0855 3.08
157.0653 C11H9O+ 1 157.0648 3.08
159.0804 C11H11O+ 1 159.0804 -0.42
161.0955 C11H13O+ 1 161.0961 -3.55
165.0545 C9H9O3+ 1 165.0546 -0.6
174.0916 C11H12NO+ 1 174.0913 1.23
179.0856 C14H11+ 1 179.0855 0.3
184.1124 C13H14N+ 1 184.1121 1.52
185.0955 C13H13O+ 1 185.0961 -3.23
186.1279 C13H16N+ 1 186.1277 0.95
188.071 C11H10NO2+ 1 188.0706 2.26
190.087 C11H12NO2+ 1 190.0863 3.85
190.1228 C12H16NO+ 1 190.1226 0.68
193.1005 C15H13+ 2 193.1012 -3.26
195.0803 C14H11O+ 1 195.0804 -0.83
202.0864 C12H12NO2+ 1 202.0863 0.78
203.0944 C12H13NO2+ 1 203.0941 1.38
205.1013 C16H13+ 2 205.1012 0.67
207.0806 C15H11O+ 2 207.0804 0.78
207.1177 C16H15+ 1 207.1168 4.35
209.0963 C15H13O+ 1 209.0961 1.21
213.0917 C14H13O2+ 1 213.091 3.08
216.1375 C14H18NO+ 1 216.1383 -3.77
217.1017 C17H13+ 1 217.1012 2.22
218.154 C14H20NO+ 1 218.1539 0.45
219.0812 C16H11O+ 1 219.0804 3.63
221.0965 C16H13O+ 1 221.0961 2.01
223.1118 C16H15O+ 2 223.1117 0.2
225.0912 C15H13O2+ 1 225.091 0.91
229.0851 C14H13O3+ 1 229.0859 -3.74
233.096 C17H13O+ 2 233.0961 -0.42
235.1116 C17H15O+ 2 235.1117 -0.8
236.1636 C14H22NO2+ 1 236.1645 -3.77
237.0911 C16H13O2+ 1 237.091 0.35
245.0963 C18H13O+ 2 245.0961 0.65
249.0916 C17H13O2+ 1 249.091 2.23
251.1063 C17H15O2+ 1 251.1067 -1.41
259.0966 C15H15O4+ 1 259.0965 0.36
261.0911 C18H13O2+ 1 261.091 0.3
263.1068 C18H15O2+ 1 263.1067 0.66
265.1222 C18H17O2+ 1 265.1223 -0.24
275.1054 C19H15O2+ 1 275.1067 -4.46
279.1018 C18H15O3+ 1 279.1016 0.92
283.133 C18H19O3+ 1 283.1329 0.62
293.1173 C19H17O3+ 1 293.1172 0.37
294.1494 C19H20NO2+ 1 294.1489 1.96
295.1336 C19H19O3+ 1 295.1329 2.45
306.1482 C20H20NO2+ 1 306.1489 -2.01
318.1482 C21H20NO2+ 1 318.1489 -2.14
322.1815 C21H24NO2+ 1 322.1802 4.27
325.1432 C20H21O4+ 1 325.1434 -0.63
326.2116 C21H28NO2+ 1 326.2115 0.51
336.1606 C21H22NO3+ 1 336.1594 3.51
340.1908 C21H26NO3+ 1 340.1907 0.19
344.2224 C21H30NO3+ 1 344.222 1.2
350.1752 C22H24NO3+ 1 350.1751 0.45
351.1808 C19H27O6+ 1 351.1802 1.8
354.2061 C22H28NO3+ 1 354.2064 -0.71
355.2117 C19H31O6+ 1 355.2115 0.53
368.1857 C22H26NO4+ 1 368.1856 0.31
369.1893 C19H29O7+ 1 369.1908 -3.95
372.2168 C22H30NO4+ 1 372.2169 -0.31
376.2481 C22H34NO4+ 1 376.2482 -0.34
382.2014 C23H28NO4+ 1 382.2013 0.37
386.2334 C23H32NO4+ 1 386.2326 2.08
400.2113 C23H30NO5+ 1 400.2118 -1.45
404.243 C23H34NO5+ 1 404.2431 -0.25
405.2461 C30H31N+ 1 405.2451 2.4
414.2282 C24H32NO5+ 1 414.2275 1.67
418.2215 C23H32NO6+ 2 418.2224 -2.27
462.2266 C28H32NO5+ 2 462.2275 -1.9
472.2109 C29H30NO5+ 2 472.2118 -2.11
476.2436 C29H34NO5+ 1 476.2431 0.92
478.222 C28H32NO6+ 2 478.2224 -0.89
490.2224 C29H32NO6+ 1 490.2224 -0.01
494.2536 C29H36NO6+ 1 494.2537 -0.2
495.2577 C26H39O9+ 1 495.2589 -2.26
504.2381 C30H34NO6+ 1 504.2381 0.07
505.2409 C27H37O9+ 1 505.2432 -4.49
508.2708 C30H38NO6+ 1 508.2694 2.88
510.2506 C29H36NO7+ 1 510.2486 3.88
522.0437 C28H12NO10+ 1 522.0456 -3.66
522.2484 C30H36NO7+ 2 522.2486 -0.37
523.252 C27H39O10+ 1 523.2538 -3.31
526.2804 C30H40NO7+ 1 526.2799 0.85
527.283 C27H43O10+ 1 527.2851 -3.92
536.2647 C31H38NO7+ 1 536.2643 0.86
537.2675 C28H41O10+ 1 537.2694 -3.6
554.2753 C31H40NO8+ 1 554.2748 0.88
555.2789 C28H43O11+ 1 555.28 -2.01
568.2899 C32H42NO8+ 2 568.2905 -0.99
586.3019 C32H44NO9+ 1 586.3011 1.39
646.3254 C34H48NO11+ 1 646.3222 4.93
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
71.0489 1669.1 10
75.0441 5644 35
79.0543 1223 7
84.0812 1325.9 8
85.0283 1384.7 8
102.0912 1907.3 12
105.0335 157196.7 999
108.0806 3031.7 19
109.0648 2975 18
110.0964 5703.6 36
111.0804 11638 73
113.0836 1240.1 7
117.07 3033.5 19
121.0649 1720.5 10
122.0967 2417.8 15
129.0698 2641.5 16
131.0857 2924.6 18
137.0596 2898.9 18
140.1071 3194.8 20
141.091 1951.2 12
142.1228 7728.5 49
145.0644 1041.2 6
147.044 1530.9 9
147.0803 2086.1 13
152.107 7956.4 50
155.086 1637 10
157.0653 1256.6 7
159.0804 2406.3 15
161.0955 1795.9 11
165.0545 1829.5 11
174.0916 7075.3 44
179.0856 2214.5 14
184.1124 1553.9 9
185.0955 1305.5 8
186.1279 2025.6 12
188.071 2415.5 15
190.087 1931.6 12
190.1228 1926.1 12
193.1005 2146.5 13
195.0803 1483.8 9
202.0864 2758.3 17
203.0944 1393.4 8
205.1013 3606.5 22
207.0806 1414.8 8
207.1177 1394 8
209.0963 2208.4 14
213.0917 1032.7 6
216.1375 1361.1 8
217.1017 1739.4 11
218.154 9186.7 58
219.0812 1158.7 7
221.0965 2128.9 13
223.1118 2125.4 13
225.0912 1665 10
229.0851 1149.4 7
233.096 6249.6 39
235.1116 5012.5 31
236.1636 1370.9 8
237.0911 2144.6 13
245.0963 1735.4 11
249.0916 1920.7 12
251.1063 5302 33
259.0966 5598.9 35
261.0911 5282.4 33
263.1068 4807.1 30
265.1222 5048.9 32
275.1054 1946.3 12
279.1018 3733.8 23
283.133 2056.8 13
293.1173 5882 37
294.1494 1132.7 7
295.1336 1983.5 12
306.1482 2067.6 13
318.1482 2725.2 17
322.1815 2217.5 14
325.1432 3909.4 24
326.2116 1873 11
336.1606 1865.1 11
340.1908 10422.5 66
344.2224 3371.6 21
350.1752 6805.6 43
351.1808 1405.9 8
354.2061 7411.4 47
355.2117 1389.3 8
368.1857 105161.7 668
369.1893 19204.6 122
372.2168 14405.8 91
376.2481 5788.4 36
382.2014 3214.5 20
386.2334 3345.7 21
400.2113 3372.7 21
404.243 24884.2 158
405.2461 4500 28
414.2282 2535.8 16
418.2215 1445.4 9
462.2266 3460.6 21
472.2109 2563.4 16
476.2436 9845.3 62
478.222 3117.9 19
490.2224 5633.7 35
494.2536 16805.6 106
495.2577 4868.3 30
504.2381 8557.1 54
505.2409 2538.9 16
508.2708 1647 10
510.2506 1720.8 10
522.0437 1413.1 8
522.2484 15111.8 96
523.252 3568.7 22
526.2804 36961.3 234
527.283 11288 71
536.2647 15448.6 98
537.2675 4968.7 31
554.2753 32555.7 206
555.2789 9163.4 58
568.2899 2314.2 14
586.3019 55732.8 354
646.3254 4889.4 31
//
