ACCESSION: MSBNK-NaToxAq-NA003338
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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: splash10-01p9-1910000000-2b1bd1b50baa7583e042
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.48
69.0699 C5H9+ 1 69.0699 0.18
70.065 C4H8N+ 1 70.0651 -1.95
79.0543 C6H7+ 1 79.0542 0.6
81.0334 C5H5O+ 1 81.0335 -1.07
81.0698 C6H9+ 1 81.0699 -1.17
82.0651 C5H8N+ 1 82.0651 -0.7
83.049 C5H7O+ 1 83.0491 -1.12
84.0807 C5H10N+ 1 84.0808 -1.32
91.0542 C7H7+ 1 91.0542 -0.39
93.0698 C7H9+ 1 93.0699 -0.82
94.065 C6H8N+ 1 94.0651 -1.45
95.0854 C7H11+ 1 95.0855 -1.56
96.0807 C6H10N+ 1 96.0808 -0.81
97.065 C6H9O+ 1 97.0648 2.02
98.0963 C6H12N+ 1 98.0964 -1.09
105.0698 C8H9+ 1 105.0699 -0.52
107.0855 C8H11+ 1 107.0855 -0.64
108.0807 C7H10N+ 1 108.0808 -0.81
109.0647 C7H9O+ 1 109.0648 -1.1
110.0964 C7H12N+ 1 110.0964 -0.58
111.1042 C7H13N+ 1 111.1043 -0.7
112.112 C7H14N+ 1 112.1121 -0.82
117.0696 C9H9+ 1 117.0699 -2.14
119.0855 C9H11+ 1 119.0855 -0.54
120.0807 C8H10N+ 1 120.0808 -0.69
121.0647 C8H9O+ 1 121.0648 -0.5
121.0888 C8H11N+ 1 121.0886 1.47
122.0603 C7H8NO+ 1 122.06 1.85
122.0962 C8H12N+ 1 122.0964 -1.47
124.1119 C8H14N+ 1 124.1121 -1.13
125.1197 C8H15N+ 1 125.1199 -1.73
126.0912 C7H12NO+ 1 126.0913 -1.1
126.1276 C8H16N+ 1 126.1277 -1.35
128.1067 C7H14NO+ 1 128.107 -2.45
129.0694 C10H9+ 1 129.0699 -4.07
131.0855 C10H11+ 1 131.0855 0.07
132.0804 C9H10N+ 1 132.0808 -2.56
133.0645 C9H9O+ 1 133.0648 -2.39
133.0887 C9H11N+ 1 133.0886 0.67
133.1011 C10H13+ 1 133.1012 -0.62
134.0962 C9H12N+ 1 134.0964 -1.5
136.112 C9H14N+ 1 136.1121 -0.81
137.1197 C9H15N+ 1 137.1199 -1.36
138.1276 C9H16N+ 1 138.1277 -1.02
140.1067 C8H14NO+ 1 140.107 -2.37
143.0854 C11H11+ 1 143.0855 -0.84
145.0644 C10H9O+ 1 145.0648 -3
145.1013 C11H13+ 1 145.1012 0.52
146.0962 C10H12N+ 1 146.0964 -1.25
147.0799 C10H11O+ 1 147.0804 -3.59
147.1039 C10H13N+ 1 147.1043 -2.7
148.1118 C10H14N+ 1 148.1121 -1.56
149.096 C10H13O+ 1 149.0961 -0.49
149.1194 C10H15N+ 1 149.1199 -3.29
150.1275 C10H16N+ 1 150.1277 -1.25
152.1069 C9H14NO+ 1 152.107 -0.59
154.1225 C9H16NO+ 1 154.1226 -0.89
155.0854 C12H11+ 1 155.0855 -1.07
157.1011 C12H13+ 1 157.1012 -0.29
158.0962 C11H12N+ 1 158.0964 -1.15
159.0797 C11H11O+ 1 159.0804 -4.37
159.1035 C11H13N+ 1 159.1043 -4.69
160.1119 C11H14N+ 1 160.1121 -0.86
161.0957 C11H13O+ 1 161.0961 -2.62
161.1197 C11H15N+ 1 161.1199 -1.42
162.1276 C11H16N+ 1 162.1277 -0.75
164.1068 C10H14NO+ 1 164.107 -1.25
164.1432 C11H18N+ 1 164.1434 -0.93
165.1142 C10H15NO+ 1 165.1148 -3.47
166.1222 C10H16NO+ 1 166.1226 -2.44
167.0852 C13H11+ 1 167.0855 -2.23
169.1014 C13H13+ 1 169.1012 1.13
171.0798 C12H11O+ 1 171.0804 -3.82
171.1167 C13H15+ 1 171.1168 -1.02
173.096 C12H13O+ 1 173.0961 -0.6
173.1192 C12H15N+ 1 173.1199 -3.89
174.1276 C12H16N+ 1 174.1277 -0.89
175.135 C12H17N+ 1 175.1356 -2.88
176.1068 C11H14NO+ 1 176.107 -1.08
176.1431 C12H18N+ 1 176.1434 -1.65
177.1145 C11H15NO+ 1 177.1148 -1.84
177.149 C9H21O3+ 1 177.1485 2.82
178.1224 C11H16NO+ 1 178.1226 -1.14
179.1308 C11H17NO+ 1 179.1305 1.85
180.1381 C11H18NO+ 1 180.1383 -0.95
181.101 C14H13+ 1 181.1012 -1.18
182.1171 C10H16NO2+ 1 182.1176 -2.55
183.0801 C13H11O+ 1 183.0804 -1.94
183.1166 C14H15+ 1 183.1168 -1.49
185.096 C13H13O+ 1 185.0961 -0.42
186.1274 C13H16N+ 1 186.1277 -1.59
187.1115 C13H15O+ 1 187.1117 -1.14
187.1351 C13H17N+ 1 187.1356 -2.23
188.1431 C13H18N+ 1 188.1434 -1.32
189.1147 C12H15NO+ 1 189.1148 -0.54
190.1224 C12H16NO+ 1 190.1226 -1.49
190.1587 C13H20N+ 1 190.159 -1.46
191.1304 C12H17NO+ 1 191.1305 -0.21
192.1381 C12H18NO+ 1 192.1383 -0.76
193.1009 C15H13+ 1 193.1012 -1.45
193.146 C12H19NO+ 1 193.1461 -0.75
195.1163 C15H15+ 1 195.1168 -2.61
197.0961 C14H13O+ 1 197.0961 0.02
199.1111 C14H15O+ 1 199.1117 -2.98
200.1429 C14H18N+ 1 200.1434 -2.15
204.138 C13H18NO+ 1 204.1383 -1.33
206.1178 C12H16NO2+ 1 206.1176 1.31
206.1536 C13H20NO+ 1 206.1539 -1.47
208.1693 C13H22NO+ 1 208.1696 -1.53
211.1111 C15H15O+ 1 211.1117 -2.99
212.1432 C15H18N+ 1 212.1434 -0.7
214.1595 C15H20N+ 1 214.159 2.43
215.1295 C14H17NO+ 1 215.1305 -4.49
216.1384 C14H18NO+ 1 216.1383 0.61
218.1534 C14H20NO+ 1 218.1539 -2.41
220.1332 C13H18NO2+ 1 220.1332 0.14
223.1112 C16H15O+ 1 223.1117 -2.25
228.1383 C15H18NO+ 1 228.1383 0.2
230.1542 C15H20NO+ 1 230.1539 1.26
234.1485 C14H20NO2+ 1 234.1489 -1.52
242.1539 C16H20NO+ 1 242.1539 -0.33
244.133 C15H18NO2+ 1 244.1332 -0.91
250.1587 C18H20N+ 1 250.159 -1.22
260.164 C16H22NO2+ 1 260.1645 -1.78
262.1439 C15H20NO3+ 1 262.1438 0.38
263.1519 C15H21NO3+ 1 263.1516 1.03
264.1596 C15H22NO3+ 1 264.1594 0.63
264.1747 C19H22N+ 1 264.1747 0.17
266.1542 C18H20NO+ 1 266.1539 1.02
266.1904 C19H24N+ 1 266.1903 0.3
268.1701 C18H22NO+ 1 268.1696 1.94
280.1537 C15H22NO4+ 1 280.1543 -2.41
280.1692 C19H22NO+ 1 280.1696 -1.42
281.1619 C15H23NO4+ 1 281.1622 -1.04
294.1849 C20H24NO+ 1 294.1852 -1.14
304.2059 C22H26N+ 1 304.206 -0.35
362.2101 C21H30O5+ 2 362.2088 3.6
378.2427 C25H32NO2+ 1 378.2428 -0.14
390.2062 C25H28NO3+ 1 390.2064 -0.34
392.2585 C26H34NO2+ 1 392.2584 0.12
396.2524 C25H34NO3+ 2 396.2533 -2.22
402.2434 C27H32NO2+ 1 402.2428 1.62
403.2425 C31H31+ 1 403.242 1.16
404.2224 C26H30NO3+ 1 404.222 1.05
406.2373 C26H32NO3+ 1 406.2377 -0.89
410.2696 C26H36NO3+ 1 410.269 1.45
420.2528 C27H34NO3+ 1 420.2533 -1.26
438.2631 C27H36NO4+ 2 438.2639 -1.86
440.2423 C26H34NO5+ 2 440.2431 -1.89
441.2464 C23H37O8+ 1 441.2483 -4.27
454.2576 C27H36NO5+ 2 454.2588 -2.65
456.2733 C27H38NO5+ 2 456.2744 -2.48
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
55.054 18326.2 145
69.0699 3074.6 24
70.065 1968.8 15
79.0543 3401.3 26
81.0334 1091.7 8
81.0698 7498.5 59
82.0651 4286.6 33
83.049 41212 326
84.0807 6001.6 47
91.0542 2621.3 20
93.0698 4590 36
94.065 3148.4 24
95.0854 3006.5 23
96.0807 13160.4 104
97.065 1218.5 9
98.0963 32723.3 259
105.0698 5501.5 43
107.0855 3114.4 24
108.0807 4502.7 35
109.0647 8568.2 67
110.0964 16074 127
111.1042 2893.9 22
112.112 5038.3 39
117.0696 2049.6 16
119.0855 4569.1 36
120.0807 4282.8 33
121.0647 4942 39
121.0888 1249.6 9
122.0603 1666.7 13
122.0962 7227 57
124.1119 24240.9 192
125.1197 9308.2 73
126.0912 2670.3 21
126.1276 22699.4 180
128.1067 2578.1 20
129.0694 1033.3 8
131.0855 5723.1 45
132.0804 7463.1 59
133.0645 2371.4 18
133.0887 1449.5 11
133.1011 4331.5 34
134.0962 5853.8 46
136.112 16124.4 127
137.1197 4262.1 33
138.1276 125966 999
140.1067 1460 11
143.0854 4927.5 39
145.0644 1707.2 13
145.1013 3036.9 24
146.0962 9826.5 77
147.0799 1736 13
147.1039 5332.2 42
148.1118 25496.7 202
149.096 1633.4 12
149.1194 8021.1 63
150.1275 28425.3 225
152.1069 5511.3 43
154.1225 15068.8 119
155.0854 4093.1 32
157.1011 4357.8 34
158.0962 1804.4 14
159.0797 3410.8 27
159.1035 1421.1 11
160.1119 15129.1 119
161.0957 3015.2 23
161.1197 12186.7 96
162.1276 84590.9 670
164.1068 10421.8 82
164.1432 74596.6 591
165.1142 1920.2 15
166.1222 1807.4 14
167.0852 1170.3 9
169.1014 3081.2 24
171.0798 2764.2 21
171.1167 1677.3 13
173.096 1638.3 12
173.1192 1863.8 14
174.1276 45129.7 357
175.135 10602.5 84
176.1068 9144.8 72
176.1431 8440.7 66
177.1145 4548.4 36
177.149 900.8 7
178.1224 17645.3 139
179.1308 2346.8 18
180.1381 15935.7 126
181.101 3272.7 25
182.1171 1630 12
183.0801 1325.2 10
183.1166 2934.7 23
185.096 3099.4 24
186.1274 6034.9 47
187.1115 1254.4 9
187.1351 2145.5 17
188.1431 100184.5 794
189.1147 1739.8 13
190.1224 31800.5 252
190.1587 5002.3 39
191.1304 19781.4 156
192.1381 33999.5 269
193.1009 1161.8 9
193.146 16024.7 127
195.1163 2267.3 17
197.0961 1803.2 14
199.1111 1331.5 10
200.1429 2747.7 21
204.138 15669.7 124
206.1178 1458.8 11
206.1536 17925.1 142
208.1693 52199.5 413
211.1111 2038.1 16
212.1432 3615 28
214.1595 1432 11
215.1295 1207.3 9
216.1384 5108.6 40
218.1534 2418.6 19
220.1332 2071.1 16
223.1112 1018.1 8
228.1383 2459.3 19
230.1542 1490.8 11
234.1485 5462.4 43
242.1539 2480.4 19
244.133 2610.6 20
250.1587 2715.8 21
260.164 4509.8 35
262.1439 3900.3 30
263.1519 2293.8 18
264.1596 1286.6 10
264.1747 1864.4 14
266.1542 1608 12
266.1904 1879 14
268.1701 1490.4 11
280.1537 1365.1 10
280.1692 2697.7 21
281.1619 2628.1 20
294.1849 2512.8 19
304.2059 1900.9 15
362.2101 1885.5 14
378.2427 3319 26
390.2062 1671.3 13
392.2585 2991.2 23
396.2524 1171.5 9
402.2434 4513.4 35
403.2425 1181 9
404.2224 2453.2 19
406.2373 1082.1 8
410.2696 1720.2 13
420.2528 11950.8 94
438.2631 16311.9 129
440.2423 4848.4 38
441.2464 1757.6 13
454.2576 3029.5 24
456.2733 15153.5 120
//
