ACCESSION: MSBNK-NaToxAq-NA003337
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
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 2333
CH$NAME: Cevadine
CH$NAME: Veratrine
CH$NAME: [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H49NO9
CH$EXACT_MASS: 591.3407
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C
CH$IUPAC: InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
CH$LINK: CAS
62-59-9
CH$LINK: PUBCHEM
CID:5380394
CH$LINK: INCHIKEY
DBUCFOVFALNEOO-HWBIYQLFSA-N
CH$LINK: CHEMSPIDER
4528662
CH$LINK: COMPTOX
DTXSID4058237
AC$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 75% (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$CHROMATOGRAPHY: RETENTION_TIME 9.283 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 592.3471
MS$FOCUSED_ION: PRECURSOR_M/Z 592.348
MS$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: splash10-01p9-1910100000-82de20869350884caf0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.65
68.0493 C4H6N+ 1 68.0495 -2.25
69.0697 C5H9+ 1 69.0699 -2.47
70.0651 C4H8N+ 1 70.0651 -0.97
79.0541 C6H7+ 1 79.0542 -1.04
81.0338 C5H5O+ 1 81.0335 3.73
81.0698 C6H9+ 1 81.0699 -1.08
82.0652 C5H8N+ 1 82.0651 0.32
83.0491 C5H7O+ 1 83.0491 -0.57
84.0807 C5H10N+ 1 84.0808 -1.41
91.0541 C7H7+ 1 91.0542 -1.47
93.0699 C7H9+ 1 93.0699 0.57
94.0649 C6H8N+ 1 94.0651 -2.75
95.0856 C7H11+ 1 95.0855 1.25
96.0807 C6H10N+ 1 96.0808 -0.49
97.0649 C6H9O+ 1 97.0648 1.63
98.0964 C6H12N+ 1 98.0964 -0.7
105.0699 C8H9+ 1 105.0699 -0.23
107.0853 C8H11+ 1 107.0855 -1.71
108.0807 C7H10N+ 1 108.0808 -1.02
109.0648 C7H9O+ 1 109.0648 0.23
110.0963 C7H12N+ 1 110.0964 -0.78
111.1042 C7H13N+ 1 111.1043 -0.01
112.1121 C7H14N+ 1 112.1121 -0.21
117.0697 C9H9+ 1 117.0699 -1.35
119.0856 C9H11+ 1 119.0855 0.87
120.0807 C8H10N+ 1 120.0808 -0.5
121.0649 C8H9O+ 1 121.0648 0.63
121.0887 C8H11N+ 1 121.0886 1.21
122.0597 C7H8NO+ 1 122.06 -2.53
122.0964 C8H12N+ 1 122.0964 -0.6
124.112 C8H14N+ 1 124.1121 -0.52
125.1199 C8H15N+ 1 125.1199 -0.14
126.0911 C7H12NO+ 1 126.0913 -1.76
126.1276 C8H16N+ 1 126.1277 -0.93
128.107 C7H14NO+ 1 128.107 -0.3
129.0697 C10H9+ 1 129.0699 -1.47
131.0853 C10H11+ 1 131.0855 -1.44
132.0809 C9H10N+ 1 132.0808 0.67
133.0881 C9H11N+ 1 133.0886 -3.58
133.1011 C10H13+ 1 133.1012 -0.5
134.0963 C9H12N+ 1 134.0964 -1.27
136.112 C9H14N+ 1 136.1121 -0.69
137.1198 C9H15N+ 1 137.1199 -0.69
138.1276 C9H16N+ 1 138.1277 -0.58
140.1069 C8H14NO+ 1 140.107 -0.96
142.1224 C8H16NO+ 1 142.1226 -1.39
143.0855 C11H11+ 1 143.0855 -0.2
145.0647 C10H9O+ 1 145.0648 -0.79
145.101 C11H13+ 1 145.1012 -0.95
146.0963 C10H12N+ 1 146.0964 -0.93
147.0801 C10H11O+ 1 147.0804 -2.35
147.1041 C10H13N+ 1 147.1043 -0.94
147.1164 C11H15+ 1 147.1168 -3.03
148.112 C10H14N+ 1 148.1121 -0.84
149.096 C10H13O+ 1 149.0961 -0.39
149.1198 C10H15N+ 1 149.1199 -0.63
150.1276 C10H16N+ 1 150.1277 -0.54
152.1068 C9H14NO+ 1 152.107 -0.99
154.1226 C9H16NO+ 1 154.1226 -0.39
155.0854 C12H11+ 1 155.0855 -0.88
157.1013 C12H13+ 1 157.1012 0.48
158.0965 C11H12N+ 1 158.0964 0.4
159.0803 C11H11O+ 1 159.0804 -0.72
159.1045 C11H13N+ 1 159.1043 1.83
159.1169 C12H15+ 1 159.1168 0.47
160.1121 C11H14N+ 1 160.1121 -0.09
161.096 C11H13O+ 1 161.0961 -0.72
161.1198 C11H15N+ 1 161.1199 -0.85
162.1277 C11H16N+ 1 162.1277 -0.38
163.1348 C11H17N+ 1 163.1356 -4.31
164.1069 C10H14NO+ 1 164.107 -0.32
164.1433 C11H18N+ 1 164.1434 -0.47
166.1226 C10H16NO+ 1 166.1226 -0.14
167.0861 C13H11+ 1 167.0855 3.52
169.1014 C13H13+ 1 169.1012 1.31
171.0802 C12H11O+ 1 171.0804 -1.68
171.1172 C13H15+ 1 171.1168 2.46
173.0959 C12H13O+ 1 173.0961 -1.21
173.1201 C12H15N+ 1 173.1199 1.04
174.1276 C12H16N+ 1 174.1277 -0.45
175.1352 C12H17N+ 1 175.1356 -2.18
176.1069 C11H14NO+ 1 176.107 -0.38
176.1432 C12H18N+ 1 176.1434 -0.78
177.1147 C11H15NO+ 1 177.1148 -0.72
177.1487 C9H21O3+ 1 177.1485 0.92
178.1225 C11H16NO+ 1 178.1226 -0.97
179.1302 C11H17NO+ 1 179.1305 -1.3
180.1382 C11H18NO+ 1 180.1383 -0.52
181.1012 C14H13+ 1 181.1012 0
182.1176 C10H16NO2+ 1 182.1176 0.13
183.08 C13H11O+ 1 183.0804 -2.44
183.1161 C14H15+ 1 183.1168 -4.24
185.0961 C13H13O+ 1 185.0961 -0.18
185.1319 C14H17+ 1 185.1325 -3.02
186.1275 C13H16N+ 1 186.1277 -1.43
187.1115 C13H15O+ 1 187.1117 -1.3
187.1359 C13H17N+ 1 187.1356 1.68
188.1432 C13H18N+ 1 188.1434 -0.84
189.115 C12H15NO+ 1 189.1148 0.75
190.1224 C12H16NO+ 1 190.1226 -1.01
190.1592 C13H20N+ 1 190.159 0.87
191.1305 C12H17NO+ 1 191.1305 0.11
192.1382 C12H18NO+ 1 192.1383 -0.44
193.101 C15H13+ 1 193.1012 -0.98
193.1462 C12H19NO+ 1 193.1461 0.36
195.1168 C15H15+ 1 195.1168 -0.26
197.0958 C14H13O+ 1 197.0961 -1.61
199.1116 C14H15O+ 1 199.1117 -0.91
199.1362 C14H17N+ 1 199.1356 3.43
200.1433 C14H18N+ 1 200.1434 -0.4
201.1269 C14H17O+ 1 201.1274 -2.27
204.1381 C13H18NO+ 1 204.1383 -0.8
206.1183 C12H16NO2+ 1 206.1176 3.39
206.1538 C13H20NO+ 1 206.1539 -0.65
208.1694 C13H22NO+ 1 208.1696 -0.95
209.096 C15H13O+ 1 209.0961 -0.68
211.1114 C15H15O+ 1 211.1117 -1.47
212.143 C15H18N+ 1 212.1434 -1.92
213.1275 C15H17O+ 1 213.1274 0.54
214.1588 C15H20N+ 1 214.159 -0.92
215.13 C14H17NO+ 1 215.1305 -1.94
216.1379 C14H18NO+ 1 216.1383 -2
218.1548 C14H20NO+ 1 218.1539 3.81
220.1325 C13H18NO2+ 1 220.1332 -3.12
224.1443 C16H18N+ 1 224.1434 4.13
225.127 C16H17O+ 1 225.1274 -1.83
227.1303 C15H17NO+ 1 227.1305 -0.94
228.1389 C15H18NO+ 1 228.1383 2.88
234.1486 C14H20NO2+ 1 234.1489 -1.19
242.1539 C16H20NO+ 1 242.1539 -0.14
244.1328 C15H18NO2+ 1 244.1332 -1.78
250.1589 C18H20N+ 1 250.159 -0.42
260.1642 C16H22NO2+ 1 260.1645 -1.31
262.1436 C15H20NO3+ 1 262.1438 -0.67
263.1512 C15H21NO3+ 1 263.1516 -1.53
264.1603 C15H22NO3+ 1 264.1594 3.4
264.1753 C19H22N+ 1 264.1747 2.25
266.1544 C18H20NO+ 1 266.1539 1.6
266.1916 C19H24N+ 1 266.1903 4.66
280.1546 C15H22NO4+ 1 280.1543 1.08
280.1688 C19H22NO+ 1 280.1696 -2.94
281.1624 C15H23NO4+ 1 281.1622 1.03
294.1847 C20H24NO+ 1 294.1852 -1.76
304.205 C22H26N+ 1 304.206 -3.16
334.217 C23H28NO+ 1 334.2165 1.29
366.2431 C24H32NO2+ 1 366.2428 0.94
374.2489 C26H32NO+ 1 374.2478 2.91
376.2268 C25H30NO2+ 1 376.2271 -0.8
378.2431 C25H32NO2+ 1 378.2428 0.99
390.205 C22H30O6+ 2 390.2037 3.32
390.2416 C26H32NO2+ 2 390.2428 -2.87
392.2579 C26H34NO2+ 1 392.2584 -1.28
393.2639 C23H37O5+ 1 393.2636 0.85
394.2366 C25H32NO3+ 2 394.2377 -2.63
402.2436 C27H32NO2+ 1 402.2428 2.16
403.2482 C24H35O5+ 1 403.2479 0.74
404.2214 C26H30NO3+ 1 404.222 -1.52
406.2384 C26H32NO3+ 1 406.2377 1.81
408.2523 C26H34NO3+ 2 408.2533 -2.52
410.2687 C26H36NO3+ 1 410.269 -0.55
420.2527 C27H34NO3+ 2 420.2533 -1.48
438.2635 C27H36NO4+ 1 438.2639 -0.89
440.2437 C26H34NO5+ 1 440.2431 1.23
441.248 C23H37O8+ 1 441.2483 -0.68
454.2587 C27H36NO5+ 1 454.2588 -0.16
455.2625 C24H39O8+ 1 455.2639 -3.15
456.274 C27H38NO5+ 2 456.2744 -1.01
474.2864 C27H40NO6+ 1 474.285 2.93
522.1668 C32H26O7+ 1 522.1673 -0.95
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
55.0541 25931.4 177
68.0493 2156 14
69.0697 1762.4 12
70.0651 1758 12
79.0541 3335.8 22
81.0338 1215.6 8
81.0698 6052.9 41
82.0652 3684 25
83.0491 61417.3 419
84.0807 7461.3 50
91.0541 1981.7 13
93.0699 4644.3 31
94.0649 2168.5 14
95.0856 2066.9 14
96.0807 12354.2 84
97.0649 1441.5 9
98.0964 43622.6 298
105.0699 5850 39
107.0853 3843 26
108.0807 4142.3 28
109.0648 9268.4 63
110.0963 21367.9 146
111.1042 4245.8 29
112.1121 7104.3 48
117.0697 1801.7 12
119.0856 3656 24
120.0807 3706.5 25
121.0649 5008.9 34
121.0887 1540.9 10
122.0597 1528.5 10
122.0964 10014.7 68
124.112 23659.6 161
125.1199 12466.3 85
126.0911 4277 29
126.1276 30216.8 206
128.107 4486.2 30
129.0697 1624.1 11
131.0853 4056.8 27
132.0809 6405.8 43
133.0881 1663.2 11
133.1011 4626.2 31
134.0963 5538.2 37
136.112 15854.6 108
137.1198 7660.2 52
138.1276 146193.6 999
140.1069 1840 12
142.1224 2096.5 14
143.0855 4665.6 31
145.0647 2044.9 13
145.101 4137 28
146.0963 10291.1 70
147.0801 3272.2 22
147.1041 5232.3 35
147.1164 1704 11
148.112 25004.9 170
149.096 1449.3 9
149.1198 11785.5 80
150.1276 30782.4 210
152.1068 8281.7 56
154.1226 20577.1 140
155.0854 2006.4 13
157.1013 4426.6 30
158.0965 2504.9 17
159.0803 4152 28
159.1045 1502.1 10
159.1169 2184.1 14
160.1121 16024.3 109
161.096 3303.9 22
161.1198 14790.6 101
162.1277 102042.5 697
163.1348 17993.7 122
164.1069 14110.5 96
164.1433 95162.8 650
166.1226 2477.6 16
167.0861 1488.3 10
169.1014 2703.6 18
171.0802 1489.2 10
171.1172 1921.1 13
173.0959 2547.4 17
173.1201 3053.9 20
174.1276 56088.7 383
175.1352 13005.8 88
176.1069 8402 57
176.1432 9349.7 63
177.1147 4946.4 33
177.1487 1554.1 10
178.1225 22032.8 150
179.1302 3880.3 26
180.1382 19749 134
181.1012 3216.4 21
182.1176 3190.8 21
183.08 1468.6 10
183.1161 3017.8 20
185.0961 3481.7 23
185.1319 2467.5 16
186.1275 6339.7 43
187.1115 2045.9 13
187.1359 2606.8 17
188.1432 114308.1 781
189.115 2758.7 18
190.1224 32046.8 218
190.1592 6037.8 41
191.1305 25513.3 174
192.1382 39714.6 271
193.101 1490.1 10
193.1462 21925.6 149
195.1168 2299.3 15
197.0958 2044.8 13
199.1116 3297.2 22
199.1362 1612.4 11
200.1433 4234.8 28
201.1269 2338.7 15
204.1381 16132.5 110
206.1183 1493.1 10
206.1538 24495.7 167
208.1694 77636.5 530
209.096 1895.4 12
211.1114 2782.2 19
212.143 2443.3 16
213.1275 2877.8 19
214.1588 1901.5 12
215.13 1472.9 10
216.1379 2675.4 18
218.1548 2607.9 17
220.1325 2201.3 15
224.1443 1640.3 11
225.127 1828 12
227.1303 1808.4 12
228.1389 2180.9 14
234.1486 7720.9 52
242.1539 1920.8 13
244.1328 2771.6 18
250.1589 1677.4 11
260.1642 5210 35
262.1436 5779.5 39
263.1512 4364.1 29
264.1603 2274.1 15
264.1753 2296.3 15
266.1544 2386.8 16
266.1916 1390.3 9
280.1546 2417.6 16
280.1688 1883.3 12
281.1624 5751.9 39
294.1847 3492.2 23
304.205 1678 11
334.217 1940 13
366.2431 1696.8 11
374.2489 1858.4 12
376.2268 2662.4 18
378.2431 5013.4 34
390.205 3362.6 22
390.2416 1690.1 11
392.2579 7739.5 52
393.2639 1913.8 13
394.2366 3196.5 21
402.2436 6714.1 45
403.2482 1589.1 10
404.2214 1470.2 10
406.2384 1476.6 10
408.2523 1670 11
410.2687 2834.1 19
420.2527 20244.2 138
438.2635 39442.1 269
440.2437 6294.8 43
441.248 1875.2 12
454.2587 4596.7 31
455.2625 1611.7 11
456.274 41972.5 286
474.2864 2539.5 17
522.1668 2572.3 17
//
