ACCESSION: MSBNK-NaToxAq-NA003334
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-0a4r-2910600000-20d5fecd4fa1c32a6384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.72
81.0698 C6H9+ 1 81.0699 -0.7
83.0491 C5H7O+ 1 83.0491 -0.39
84.0808 C5H10N+ 1 84.0808 -0.23
96.0806 C6H10N+ 1 96.0808 -2
98.0963 C6H12N+ 1 98.0964 -0.78
109.0647 C7H9O+ 1 109.0648 -0.75
110.0963 C7H12N+ 1 110.0964 -0.71
111.1045 C7H13N+ 1 111.1043 2.11
112.112 C7H14N+ 1 112.1121 -1.02
119.0858 C9H11+ 1 119.0855 1.89
120.0803 C8H10N+ 1 120.0808 -3.8
121.0645 C8H9O+ 1 121.0648 -2.27
122.0961 C8H12N+ 1 122.0964 -2.47
124.112 C8H14N+ 1 124.1121 -0.7
125.1199 C8H15N+ 1 125.1199 -0.2
126.0913 C7H12NO+ 1 126.0913 -0.31
126.1276 C8H16N+ 1 126.1277 -0.99
127.0755 C7H11O2+ 1 127.0754 1.24
128.107 C7H14NO+ 1 128.107 0.06
131.0855 C10H11+ 1 131.0855 -0.28
133.1012 C10H13+ 1 133.1012 0.07
136.1121 C9H14N+ 1 136.1121 0.32
137.1198 C9H15N+ 1 137.1199 -0.91
138.1276 C9H16N+ 1 138.1277 -0.58
140.107 C8H14NO+ 1 140.107 0.35
142.1226 C8H16NO+ 1 142.1226 0.01
143.0854 C11H11+ 1 143.0855 -1.16
147.0801 C10H11O+ 1 147.0804 -2.35
148.1119 C10H14N+ 1 148.1121 -1.04
149.1198 C10H15N+ 1 149.1199 -0.84
150.1277 C10H16N+ 1 150.1277 -0.33
152.1069 C9H14NO+ 1 152.107 -0.39
154.1226 C9H16NO+ 1 154.1226 -0.49
157.1012 C12H13+ 1 157.1012 -0.1
158.0964 C11H12N+ 1 158.0964 0.01
160.1123 C11H14N+ 1 160.1121 1.53
161.1198 C11H15N+ 1 161.1199 -0.38
162.1277 C11H16N+ 1 162.1277 -0.28
163.1352 C11H17N+ 1 163.1356 -2.25
164.107 C10H14NO+ 1 164.107 0.23
164.1433 C11H18N+ 1 164.1434 -0.56
165.1143 C10H15NO+ 1 165.1148 -3.19
166.1228 C10H16NO+ 1 166.1226 1.15
171.1173 C13H15+ 1 171.1168 2.73
173.0955 C12H13O+ 1 173.0961 -3.15
174.1277 C12H16N+ 1 174.1277 -0.19
175.1352 C12H17N+ 1 175.1356 -2.27
176.1068 C11H14NO+ 1 176.107 -0.99
176.1433 C12H18N+ 1 176.1434 -0.26
177.1149 C11H15NO+ 1 177.1148 0.74
178.1225 C11H16NO+ 1 178.1226 -0.97
179.1302 C11H17NO+ 1 179.1305 -1.72
180.1384 C11H18NO+ 1 180.1383 0.58
181.101 C14H13+ 1 181.1012 -1.01
182.1174 C10H16NO2+ 1 182.1176 -0.63
183.1162 C14H15+ 1 183.1168 -3.49
186.1275 C13H16N+ 1 186.1277 -1.02
187.1353 C13H17N+ 1 187.1356 -1.42
188.1432 C13H18N+ 1 188.1434 -0.84
189.1151 C12H15NO+ 1 189.1148 1.4
189.1511 C13H19N+ 1 189.1512 -0.42
190.1226 C12H16NO+ 1 190.1226 -0.37
190.1589 C13H20N+ 1 190.159 -0.66
191.1306 C12H17NO+ 1 191.1305 0.51
192.1382 C12H18NO+ 1 192.1383 -0.28
193.1462 C12H19NO+ 1 193.1461 0.36
199.1116 C14H15O+ 1 199.1117 -0.83
204.1382 C13H18NO+ 1 204.1383 -0.58
206.117 C12H16NO2+ 1 206.1176 -2.76
206.1539 C13H20NO+ 1 206.1539 -0.21
208.1695 C13H22NO+ 1 208.1696 -0.65
211.1114 C15H15O+ 1 211.1117 -1.69
212.1433 C15H18N+ 1 212.1434 -0.49
213.1276 C15H17O+ 1 213.1274 0.76
216.1378 C14H18NO+ 1 216.1383 -2.14
221.1334 C17H17+ 1 221.1325 4.04
227.1304 C15H17NO+ 1 227.1305 -0.33
229.1213 C15H17O2+ 1 229.1223 -4.37
234.1487 C14H20NO2+ 1 234.1489 -0.87
235.1571 C14H21NO2+ 1 235.1567 1.61
260.1643 C16H22NO2+ 1 260.1645 -0.61
262.1431 C15H20NO3+ 1 262.1438 -2.41
263.1517 C15H21NO3+ 1 263.1516 0.56
268.1685 C18H22NO+ 1 268.1696 -3.97
280.1548 C15H22NO4+ 1 280.1543 1.73
281.1621 C15H23NO4+ 1 281.1622 -0.06
294.1844 C20H24NO+ 1 294.1852 -3.01
374.2474 C26H32NO+ 1 374.2478 -1.17
376.2278 C25H30NO2+ 1 376.2271 1.88
377.2324 C22H33O5+ 1 377.2323 0.45
378.2438 C25H32NO2+ 1 378.2428 2.77
390.2416 C26H32NO2+ 2 390.2428 -2.94
392.2576 C26H34NO2+ 2 392.2584 -2.14
394.2362 C25H32NO3+ 2 394.2377 -3.72
396.2537 C25H34NO3+ 1 396.2533 1.02
402.2423 C27H32NO2+ 1 402.2428 -1.18
408.2536 C26H34NO3+ 1 408.2533 0.77
410.2682 C26H36NO3+ 2 410.269 -1.97
420.2529 C27H34NO3+ 1 420.2533 -0.97
423.2403 C26H33NO4+ 1 423.2404 -0.37
438.2633 C27H36NO4+ 2 438.2639 -1.24
440.2442 C26H34NO5+ 1 440.2431 2.27
441.2484 C23H37O8+ 1 441.2483 0.29
454.2581 C27H36NO5+ 2 454.2588 -1.57
456.2737 C27H38NO5+ 2 456.2744 -1.68
474.284 C27H40NO6+ 2 474.285 -2.09
492.2937 C27H42NO7+ 1 492.2956 -3.78
502.291 C29H42O7+ 1 502.2925 -2.96
520.3046 C29H44O8+ 2 520.3031 2.98
538.3151 C32H44NO6+ 2 538.3163 -2.29
556.3263 C32H46NO7+ 1 556.3269 -0.97
574.3366 C32H48NO8+ 1 574.3374 -1.54
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
55.0541 55452.9 189
81.0698 3415.1 11
83.0491 121269.2 414
84.0808 6626.7 22
96.0806 2333 7
98.0963 56004.4 191
109.0647 13495.4 46
110.0963 33154.1 113
111.1045 3452.6 11
112.112 10840.6 37
119.0858 2330 7
120.0803 2339.9 7
121.0645 2715.4 9
122.0961 4270.6 14
124.112 15443.4 52
125.1199 6787.9 23
126.0913 12312 42
126.1276 35832.4 122
127.0755 1882.6 6
128.107 12304 42
131.0855 3241.5 11
133.1012 2499 8
136.1121 11422.9 39
137.1198 9394.4 32
138.1276 137035.6 468
140.107 2602.5 8
142.1226 2872.5 9
143.0854 2878 9
147.0801 2495.6 8
148.1119 13188.9 45
149.1198 8003.9 27
150.1277 18657.6 63
152.1069 12381.6 42
154.1226 51542.7 176
157.1012 3091.6 10
158.0964 1756.8 6
160.1123 5948.4 20
161.1198 19120.1 65
162.1277 109162.4 372
163.1352 30576.7 104
164.107 15547.8 53
164.1433 62725.7 214
165.1143 1651.9 5
166.1228 4217.4 14
171.1173 2368.6 8
173.0955 2969.9 10
174.1277 27459.2 93
175.1352 5855.1 20
176.1068 3056.9 10
176.1433 4315.8 14
177.1149 2793.7 9
178.1225 18845.1 64
179.1302 3852.7 13
180.1384 9932 33
181.101 1825.5 6
182.1174 6611 22
183.1162 1971.2 6
186.1275 3140.6 10
187.1353 7044.9 24
188.1432 76209.2 260
189.1151 6965.8 23
189.1511 11900.4 40
190.1226 23428.5 80
190.1589 6267.8 21
191.1306 15000.9 51
192.1382 31174.8 106
193.1462 23685.3 80
199.1116 3830.5 13
204.1382 8429.5 28
206.117 4038.7 13
206.1539 17609.4 60
208.1695 83934 286
211.1114 2834.8 9
212.1433 2817.4 9
213.1276 3203.1 10
216.1378 3101.4 10
221.1334 2386.4 8
227.1304 2359.8 8
229.1213 2133.3 7
234.1487 3920.6 13
235.1571 2981.4 10
260.1643 3765.9 12
262.1431 4798.8 16
263.1517 10105.7 34
268.1685 2132 7
280.1548 4462.1 15
281.1621 14453.6 49
294.1844 3428.9 11
374.2474 2404.1 8
376.2278 3257.2 11
377.2324 2655.2 9
378.2438 4049.9 13
390.2416 4033.3 13
392.2576 16871.9 57
394.2362 3243.9 11
396.2537 1924.8 6
402.2423 16669.3 56
408.2536 7056.9 24
410.2682 10975.8 37
420.2529 70457.4 240
423.2403 2831 9
438.2633 153680.5 525
440.2442 3123.5 10
441.2484 3910.6 13
454.2581 5792.8 19
456.2737 292387.4 999
474.284 90813.4 310
492.2937 15309.8 52
502.291 3499.1 11
520.3046 9140.7 31
538.3151 15453.8 52
556.3263 29863.4 102
574.3366 16595.4 56
//
