ACCESSION: MSBNK-NaToxAq-NA003336
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-06ri-1910200000-ed64f1b21cf5f1f6f5a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3
68.0493 C4H6N+ 1 68.0495 -2.25
81.0699 C6H9+ 1 81.0699 -0.14
82.0652 C5H8N+ 1 82.0651 1.16
83.0491 C5H7O+ 1 83.0491 -0.76
84.0807 C5H10N+ 1 84.0808 -0.68
91.0543 C7H7+ 1 91.0542 0.95
93.0697 C7H9+ 1 93.0699 -1.39
94.065 C6H8N+ 1 94.0651 -1.05
96.0807 C6H10N+ 1 96.0808 -0.88
98.0963 C6H12N+ 1 98.0964 -0.86
107.0854 C8H11+ 1 107.0855 -0.92
108.0807 C7H10N+ 1 108.0808 -0.88
109.0646 C7H9O+ 1 109.0648 -1.31
110.0963 C7H12N+ 1 110.0964 -0.85
111.1044 C7H13N+ 1 111.1043 1.29
112.1119 C7H14N+ 1 112.1121 -1.7
117.0699 C9H9+ 1 117.0699 0.4
119.085 C9H11+ 1 119.0855 -4.64
120.0808 C8H10N+ 1 120.0808 -0.06
121.0646 C8H9O+ 1 121.0648 -1.32
121.0887 C8H11N+ 1 121.0886 0.84
122.0963 C8H12N+ 1 122.0964 -0.79
124.112 C8H14N+ 1 124.1121 -0.89
125.1198 C8H15N+ 1 125.1199 -0.93
126.0912 C7H12NO+ 1 126.0913 -0.74
126.1276 C8H16N+ 1 126.1277 -0.8
128.1069 C7H14NO+ 1 128.107 -0.9
129.0695 C10H9+ 1 129.0699 -3.12
131.0856 C10H11+ 1 131.0855 0.3
132.0806 C9H10N+ 1 132.0808 -1.06
133.0646 C9H9O+ 1 133.0648 -1.7
133.1011 C10H13+ 1 133.1012 -0.39
134.0965 C9H12N+ 1 134.0964 0.21
135.0808 C9H11O+ 1 135.0804 2.62
136.1121 C9H14N+ 1 136.1121 -0.13
137.1196 C9H15N+ 1 137.1199 -2.47
138.1276 C9H16N+ 1 138.1277 -0.8
140.1069 C8H14NO+ 1 140.107 -0.52
143.0854 C11H11+ 1 143.0855 -1.06
145.0647 C10H9O+ 1 145.0648 -0.79
145.1011 C11H13+ 1 145.1012 -0.22
146.0963 C10H12N+ 1 146.0964 -0.83
147.0805 C10H11O+ 1 147.0804 0.45
147.1046 C10H13N+ 1 147.1043 2.07
147.1163 C11H15+ 1 147.1168 -3.86
148.1119 C10H14N+ 1 148.1121 -0.94
149.0957 C10H13O+ 1 149.0961 -2.33
149.1197 C10H15N+ 1 149.1199 -1.55
150.1276 C10H16N+ 1 150.1277 -1.04
152.1069 C9H14NO+ 1 152.107 -0.29
154.1225 C9H16NO+ 1 154.1226 -0.59
155.0851 C12H11+ 1 155.0855 -2.55
157.101 C12H13+ 1 157.1012 -1.17
159.08 C11H11O+ 1 159.0804 -2.64
159.1165 C12H15+ 1 159.1168 -2.03
160.1122 C11H14N+ 1 160.1121 0.57
161.0958 C11H13O+ 1 161.0961 -1.95
161.1197 C11H15N+ 1 161.1199 -1.23
162.1276 C11H16N+ 1 162.1277 -0.75
164.107 C10H14NO+ 1 164.107 0.33
164.1433 C11H18N+ 1 164.1434 -0.56
166.1224 C10H16NO+ 1 166.1226 -1.52
169.1003 C13H13+ 1 169.1012 -4.91
171.0806 C12H11O+ 1 171.0804 0.64
171.1167 C13H15+ 1 171.1168 -0.48
173.1199 C12H15N+ 1 173.1199 0.07
174.1276 C12H16N+ 1 174.1277 -0.45
175.1352 C12H17N+ 1 175.1356 -1.75
176.1069 C11H14NO+ 1 176.107 -0.3
176.1432 C12H18N+ 1 176.1434 -1.21
177.115 C11H15NO+ 1 177.1148 1
178.1225 C11H16NO+ 1 178.1226 -0.62
179.1301 C11H17NO+ 1 179.1305 -1.98
180.1381 C11H18NO+ 1 180.1383 -0.95
181.101 C14H13+ 1 181.1012 -1.18
182.1173 C10H16NO2+ 1 182.1176 -1.46
183.0807 C13H11O+ 1 183.0804 1.14
183.1165 C14H15+ 1 183.1168 -1.74
185.1327 C14H17+ 1 185.1325 1.26
186.1277 C13H16N+ 1 186.1277 -0.12
187.1353 C13H17N+ 1 187.1356 -1.42
188.1432 C13H18N+ 1 188.1434 -0.92
189.1147 C12H15NO+ 1 189.1148 -0.62
189.1505 C13H19N+ 1 189.1512 -3.81
190.1225 C12H16NO+ 1 190.1226 -0.93
190.1589 C13H20N+ 1 190.159 -0.74
191.1304 C12H17NO+ 1 191.1305 -0.21
192.1382 C12H18NO+ 1 192.1383 -0.52
193.1013 C15H13+ 1 193.1012 0.44
193.1461 C12H19NO+ 1 193.1461 0.12
195.1166 C15H15+ 1 195.1168 -1.36
197.0961 C14H13O+ 1 197.0961 -0.14
199.1114 C14H15O+ 1 199.1117 -1.83
204.1381 C13H18NO+ 1 204.1383 -0.73
206.1177 C12H16NO2+ 1 206.1176 0.8
206.1538 C13H20NO+ 1 206.1539 -0.73
208.1694 C13H22NO+ 1 208.1696 -1.09
209.0959 C15H13O+ 1 209.0961 -0.75
211.1113 C15H15O+ 1 211.1117 -2.12
212.1441 C15H18N+ 1 212.1434 3.54
213.1281 C15H17O+ 1 213.1274 3.41
216.1379 C14H18NO+ 1 216.1383 -1.93
218.1539 C14H20NO+ 1 218.1539 -0.31
223.1124 C16H15O+ 1 223.1117 2.81
224.1429 C16H18N+ 1 224.1434 -2.27
225.1273 C16H17O+ 1 225.1274 -0.21
228.1379 C15H18NO+ 1 228.1383 -1.8
229.1214 C15H17O2+ 1 229.1223 -4.1
230.1535 C15H20NO+ 1 230.1539 -1.72
234.1485 C14H20NO2+ 1 234.1489 -1.32
235.157 C14H21NO2+ 1 235.1567 1.48
242.1538 C16H20NO+ 1 242.1539 -0.4
244.1331 C15H18NO2+ 1 244.1332 -0.47
245.1412 C15H19NO2+ 1 245.141 0.66
250.1601 C18H20N+ 1 250.159 4.27
260.1642 C16H22NO2+ 1 260.1645 -1.31
262.1433 C15H20NO3+ 1 262.1438 -1.71
263.1512 C15H21NO3+ 1 263.1516 -1.53
280.1551 C15H22NO4+ 1 280.1543 2.82
280.1694 C19H22NO+ 1 280.1696 -0.66
281.1622 C15H23NO4+ 1 281.1622 0.27
294.1852 C20H24NO+ 1 294.1852 -0.31
334.2176 C23H28NO+ 1 334.2165 3.3
366.2429 C24H32NO2+ 1 366.2428 0.44
374.248 C26H32NO+ 1 374.2478 0.46
376.2267 C25H30NO2+ 1 376.2271 -0.96
378.2422 C25H32NO2+ 1 378.2428 -1.35
390.2042 C22H30O6+ 1 390.2037 1.21
390.2425 C26H32NO2+ 1 390.2428 -0.75
392.2587 C26H34NO2+ 1 392.2584 0.66
393.2619 C23H37O5+ 1 393.2636 -4.12
394.2376 C25H32NO3+ 1 394.2377 -0.23
402.2423 C27H32NO2+ 1 402.2428 -1.18
403.2433 C31H31+ 1 403.242 3.28
404.2212 C26H30NO3+ 2 404.222 -1.97
405.2298 C26H31NO3+ 1 405.2298 -0.04
408.2546 C26H34NO3+ 1 408.2533 3.09
410.2679 C26H36NO3+ 2 410.269 -2.64
420.2526 C27H34NO3+ 2 420.2533 -1.62
423.24 C26H33NO4+ 1 423.2404 -0.88
436.2466 C27H34NO4+ 2 436.2482 -3.64
438.2633 C27H36NO4+ 2 438.2639 -1.31
440.2431 C26H34NO5+ 1 440.2431 -0.15
454.2572 C27H36NO5+ 2 454.2588 -3.52
456.2735 C27H38NO5+ 2 456.2744 -2.08
474.2837 C27H40NO6+ 2 474.285 -2.74
492.2956 C27H42NO7+ 1 492.2956 0.01
522.1678 C32H26O7+ 1 522.1673 1.03
538.3151 C32H44NO6+ 2 538.3163 -2.29
556.3285 C32H46NO7+ 1 556.3269 2.87
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
55.0541 34426.3 209
68.0493 1924.4 11
81.0699 4231.7 25
82.0652 2211.6 13
83.0491 101709.9 619
84.0807 8512.2 51
91.0543 2050.3 12
93.0697 4790.1 29
94.065 2716.6 16
96.0807 9823.4 59
98.0963 50905.9 310
107.0854 2948.1 17
108.0807 3305.6 20
109.0646 11482.7 69
110.0963 24100 146
111.1044 5130.9 31
112.1119 7237.1 44
117.0699 2352.7 14
119.085 3668.3 22
120.0808 2952.4 17
121.0646 5094.4 31
121.0887 1508.1 9
122.0963 6948.6 42
124.112 28040.1 170
125.1198 9397.2 57
126.0912 6692.3 40
126.1276 34354.3 209
128.1069 6465.8 39
129.0695 2666.2 16
131.0856 4754.1 28
132.0806 4711.3 28
133.0646 2240.8 13
133.1011 4576.2 27
134.0965 2947.5 17
135.0808 1896.4 11
136.1121 15872.8 96
137.1196 8280.8 50
138.1276 163915 999
140.1069 1851.1 11
143.0854 7069 43
145.0647 1446.8 8
145.1011 4428.8 26
146.0963 7169 43
147.0805 2345.3 14
147.1046 4379.4 26
147.1163 2160.9 13
148.1119 24112.2 146
149.0957 3240.6 19
149.1197 11945.6 72
150.1276 31157.7 189
152.1069 9185.4 55
154.1225 35226.3 214
155.0851 3579.4 21
157.101 5015.2 30
159.08 3891.7 23
159.1165 2192.7 13
160.1122 10542.4 64
161.0958 2940.2 17
161.1197 19631.6 119
162.1276 110264.9 672
164.107 15050.1 91
164.1433 91103.3 555
166.1224 3504.8 21
169.1003 4000.5 24
171.0806 2291.2 13
171.1167 2274.1 13
173.1199 2275.7 13
174.1276 49231.9 300
175.1352 12752.8 77
176.1069 6122 37
176.1432 8550.9 52
177.115 4316.5 26
178.1225 23914.2 145
179.1301 4375.5 26
180.1381 15205.7 92
181.101 3298.3 20
182.1173 3064.7 18
183.0807 1797.4 10
183.1165 3528.5 21
185.1327 2465.5 15
186.1277 6423.3 39
187.1353 4361.4 26
188.1432 118070.2 719
189.1147 3633 22
189.1505 11216.4 68
190.1225 31378.1 191
190.1589 6922.7 42
191.1304 26646.3 162
192.1382 44274.3 269
193.1013 2126.5 12
193.1461 27956.4 170
195.1166 1962.5 11
197.0961 2548.9 15
199.1114 1951.6 11
204.1381 14571.4 88
206.1177 2156.9 13
206.1538 28914 176
208.1694 107877.2 657
209.0959 1917.6 11
211.1113 3739.3 22
212.1441 2866.6 17
213.1281 2364.9 14
216.1379 4168.1 25
218.1539 3545.8 21
223.1124 1946 11
224.1429 2078.4 12
225.1273 1844.9 11
228.1379 3822.8 23
229.1214 1712 10
230.1535 2135 13
234.1485 7541.1 45
235.157 2067.2 12
242.1538 3775.5 23
244.1331 3640.4 22
245.1412 1727.9 10
250.1601 1712.1 10
260.1642 6741.8 41
262.1433 4970.2 30
263.1512 6888.5 41
280.1551 1663.2 10
280.1694 2974.1 18
281.1622 9083.7 55
294.1852 5132.4 31
334.2176 2590 15
366.2429 2437 14
374.248 2483 15
376.2267 2318 14
378.2422 5594.6 34
390.2042 2288.2 13
390.2425 3151.6 19
392.2587 13471.3 82
393.2619 2770.5 16
394.2376 3120.8 19
402.2423 11985.4 73
403.2433 4114.7 25
404.2212 2702 16
405.2298 2349.4 14
408.2546 2506.8 15
410.2679 5330.7 32
420.2526 39666 241
423.24 1695.8 10
436.2466 2406.3 14
438.2633 75704.3 461
440.2431 6151.3 37
454.2572 5818.5 35
456.2735 102239.7 623
474.2837 11425.9 69
492.2956 2255.1 13
522.1678 3592.5 21
538.3151 2590 15
556.3285 2495.2 15
//
