ACCESSION: MSBNK-NaToxAq-NA003704
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 9.296 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 592.348
MS$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: splash10-01p9-1910000000-9f7b0e5365550c4fcf28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.48
67.0544 C5H7+ 1 67.0542 2.04
68.0495 C4H6N+ 1 68.0495 -0.19
69.0698 C5H9+ 1 69.0699 -1.56
70.0652 C4H8N+ 1 70.0651 1.11
79.0542 C6H7+ 1 79.0542 -0.25
81.0698 C6H9+ 1 81.0699 -0.34
82.065 C5H8N+ 1 82.0651 -1.01
83.0491 C5H7O+ 1 83.0491 -0.62
84.0807 C5H10N+ 1 84.0808 -0.92
91.0542 C7H7+ 1 91.0542 -0.37
93.0698 C7H9+ 1 93.0699 -0.81
94.0652 C6H8N+ 1 94.0651 0.59
95.0489 C6H7O+ 1 95.0491 -2.48
95.0729 C6H9N+ 1 95.073 -0.86
95.0855 C7H11+ 1 95.0855 -0.25
96.0807 C6H10N+ 1 96.0808 -0.85
98.0963 C6H12N+ 1 98.0964 -0.89
105.0698 C8H9+ 1 105.0699 -0.89
106.0652 C7H8N+ 1 106.0651 0.88
107.0489 C7H7O+ 1 107.0491 -1.92
107.0729 C7H9N+ 1 107.073 -0.05
107.0856 C8H11+ 1 107.0855 0.56
108.0806 C7H10N+ 1 108.0808 -1.52
109.0647 C7H9O+ 1 109.0648 -0.96
109.0886 C7H11N+ 1 109.0886 -0.45
110.0964 C7H12N+ 1 110.0964 -0.65
111.1041 C7H13N+ 1 111.1043 -0.91
112.1119 C7H14N+ 1 112.1121 -1.57
117.0698 C9H9+ 1 117.0699 -0.72
119.0853 C9H11+ 1 119.0855 -1.91
120.0806 C8H10N+ 1 120.0808 -1.67
121.0647 C8H9O+ 1 121.0648 -1.15
121.0884 C8H11N+ 1 121.0886 -1.89
122.0598 C7H8NO+ 1 122.06 -2.23
122.0963 C8H12N+ 1 122.0964 -0.93
124.112 C8H14N+ 1 124.1121 -0.78
125.1198 C8H15N+ 1 125.1199 -0.46
126.1276 C8H16N+ 1 126.1277 -0.99
128.1071 C7H14NO+ 1 128.107 0.53
129.0699 C10H9+ 1 129.0699 0.19
131.0732 C9H9N+ 1 131.073 2.2
131.0857 C10H11+ 1 131.0855 1.13
132.0808 C9H10N+ 1 132.0808 -0.13
133.065 C9H9O+ 1 133.0648 1.87
133.0884 C9H11N+ 1 133.0886 -1.84
133.1009 C10H13+ 1 133.1012 -1.75
134.0962 C9H12N+ 1 134.0964 -1.94
135.0804 C9H11O+ 1 135.0804 -0.3
135.1043 C9H13N+ 1 135.1043 0.11
136.112 C9H14N+ 1 136.1121 -0.78
137.1197 C9H15N+ 1 137.1199 -1.45
138.1276 C9H16N+ 1 138.1277 -0.67
141.0703 C11H9+ 1 141.0699 2.76
143.0854 C11H11+ 1 143.0855 -0.92
144.0808 C10H10N+ 1 144.0808 0.16
145.0646 C10H9O+ 1 145.0648 -1.29
145.0891 C10H11N+ 1 145.0886 3.2
145.1008 C11H13+ 1 145.1012 -2.5
146.0964 C10H12N+ 1 146.0964 -0.49
147.0801 C10H11O+ 1 147.0804 -2.01
147.104 C10H13N+ 1 147.1043 -1.53
148.0759 C9H10NO+ 1 148.0757 1.11
148.112 C10H14N+ 1 148.1121 -0.81
149.1195 C10H15N+ 1 149.1199 -2.45
150.1277 C10H16N+ 1 150.1277 -0.41
152.107 C9H14NO+ 1 152.107 -0.06
154.1225 C9H16NO+ 1 154.1226 -1.16
155.0852 C12H11+ 1 155.0855 -2.13
157.101 C12H13+ 1 157.1012 -1.24
158.0963 C11H12N+ 1 158.0964 -0.65
159.0802 C11H11O+ 1 159.0804 -1.38
159.1039 C11H13N+ 1 159.1043 -2.47
159.1171 C12H15+ 1 159.1168 1.54
160.112 C11H14N+ 1 160.1121 -0.46
161.0961 C11H13O+ 1 161.0961 0.33
161.1197 C11H15N+ 1 161.1199 -1.5
162.1276 C11H16N+ 1 162.1277 -0.56
164.1068 C10H14NO+ 1 164.107 -0.97
164.1433 C11H18N+ 1 164.1434 -0.65
165.1142 C10H15NO+ 1 165.1148 -3.65
166.1223 C10H16NO+ 1 166.1226 -1.89
167.0848 C13H11+ 1 167.0855 -4.34
169.1011 C13H13+ 1 169.1012 -0.32
171.0803 C12H11O+ 1 171.0804 -1.08
172.1119 C12H14N+ 1 172.1121 -1.02
173.0964 C12H13O+ 1 173.0961 1.66
173.1204 C12H15N+ 1 173.1199 2.95
174.1276 C12H16N+ 1 174.1277 -0.57
175.0987 C11H13NO+ 1 175.0992 -2.53
175.1351 C12H17N+ 1 175.1356 -2.75
176.1069 C11H14NO+ 1 176.107 -0.35
176.143 C12H18N+ 1 176.1434 -2.05
177.1147 C11H15NO+ 1 177.1148 -0.44
178.1225 C11H16NO+ 1 178.1226 -1.04
179.0859 C14H11+ 1 179.0855 2.04
180.1381 C11H18NO+ 1 180.1383 -0.95
181.1008 C14H13+ 1 181.1012 -1.87
183.0807 C13H11O+ 1 183.0804 1.2
183.1162 C14H15+ 1 183.1168 -3.27
185.0959 C13H13O+ 1 185.0961 -1.21
186.1274 C13H16N+ 1 186.1277 -1.9
188.1432 C13H18N+ 1 188.1434 -1.08
190.1224 C12H16NO+ 1 190.1226 -1.35
190.159 C13H20N+ 1 190.159 -0.35
191.1305 C12H17NO+ 1 191.1305 0.41
192.1382 C12H18NO+ 1 192.1383 -0.63
193.101 C15H13+ 1 193.1012 -0.78
193.146 C12H19NO+ 1 193.1461 -0.55
197.0962 C14H13O+ 1 197.0961 0.5
198.128 C14H16N+ 1 198.1277 1.54
200.1424 C14H18N+ 1 200.1434 -4.66
202.1218 C13H16NO+ 1 202.1226 -4.14
204.1381 C13H18NO+ 1 204.1383 -0.9
206.1537 C13H20NO+ 1 206.1539 -1.2
208.1692 C13H22NO+ 1 208.1696 -1.64
209.0953 C15H13O+ 1 209.0961 -3.85
212.1433 C15H18N+ 1 212.1434 -0.47
214.1582 C15H20N+ 1 214.159 -3.97
216.1383 C14H18NO+ 1 216.1383 -0.1
218.1545 C14H20NO+ 1 218.1539 2.76
224.1438 C16H18N+ 1 224.1434 2.07
226.1589 C16H20N+ 1 226.159 -0.39
228.1375 C15H18NO+ 1 228.1383 -3.63
230.1538 C15H20NO+ 1 230.1539 -0.43
234.1482 C14H20NO2+ 1 234.1489 -2.74
238.1583 C17H20N+ 1 238.159 -3.16
242.1537 C16H20NO+ 1 242.1539 -0.81
244.1327 C15H18NO2+ 1 244.1332 -1.95
248.1276 C14H18NO3+ 1 248.1281 -2.19
250.1591 C18H20N+ 1 250.159 0.22
252.1748 C18H22N+ 1 252.1747 0.35
254.1538 C17H20NO+ 1 254.1539 -0.52
260.1635 C16H22NO2+ 1 260.1645 -3.68
262.1429 C15H20NO3+ 1 262.1438 -3.26
262.1583 C19H20N+ 1 262.159 -2.9
264.1753 C19H22N+ 1 264.1747 2.22
266.1536 C18H20NO+ 1 266.1539 -1.31
280.1692 C19H22NO+ 1 280.1696 -1.38
290.1898 C21H24N+ 1 290.1903 -1.7
294.1866 C20H24NO+ 1 294.1852 4.72
304.2058 C22H26N+ 1 304.206 -0.69
320.1982 C19H28O4+ 1 320.1982 0.09
332.1993 C23H26NO+ 2 332.2009 -4.9
334.2171 C23H28NO+ 1 334.2165 1.54
390.2061 C25H28NO3+ 1 390.2064 -0.75
392.2568 C26H34NO2+ 2 392.2584 -4.02
394.2357 C25H32NO3+ 2 394.2377 -4.88
402.2433 C27H32NO2+ 1 402.2428 1.28
404.2218 C26H30NO3+ 1 404.222 -0.57
420.2523 C27H34NO3+ 2 420.2533 -2.53
438.2642 C27H36NO4+ 1 438.2639 0.8
440.2424 C26H34NO5+ 2 440.2431 -1.65
454.2599 C27H36NO5+ 1 454.2588 2.53
522.0251 C31H8NO8+ 1 522.0244 1.18
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
55.0541 15745.3 96
67.0544 1761.3 10
68.0495 2262.2 13
69.0698 4822.4 29
70.0652 2660.2 16
79.0542 6879.3 42
81.0698 10961.7 66
82.065 5659 34
83.0491 42056 256
84.0807 5277.8 32
91.0542 4599.3 28
93.0698 7558.2 46
94.0652 6144.3 37
95.0489 1596.1 9
95.0729 3295.8 20
95.0855 2520.1 15
96.0807 26177.5 159
98.0963 38847.2 237
105.0698 11177.4 68
106.0652 2795.2 17
107.0489 2561 15
107.0729 2225.4 13
107.0856 4265.1 26
108.0806 7962.3 48
109.0647 7963.5 48
109.0886 2131.8 13
110.0964 24254.7 148
111.1041 3774.7 23
112.1119 6179.2 37
117.0698 3240.2 19
119.0853 4364.6 26
120.0806 8093.5 49
121.0647 7932.8 48
121.0884 3374 20
122.0598 2319.1 14
122.0963 15436.2 94
124.112 32299.3 197
125.1198 12857.8 78
126.1276 24862.5 151
128.1071 2732 16
129.0699 2926 17
131.0732 1592 9
131.0857 8165.4 49
132.0808 13428.8 82
133.065 3799 23
133.0884 2189.6 13
133.1009 5471.4 33
134.0962 9802.7 59
135.0804 2842.7 17
135.1043 2667.4 16
136.112 20856.8 127
137.1197 4477.6 27
138.1276 163512.1 999
141.0703 2402 14
143.0854 8604.9 52
144.0808 4004.7 24
145.0646 3006.3 18
145.0891 1614.9 9
145.1008 5027.3 30
146.0964 22756.3 139
147.0801 2681.9 16
147.104 7997.6 48
148.0759 2219.5 13
148.112 35592.9 217
149.1195 13591.2 83
150.1277 35701.9 218
152.107 8176.2 49
154.1225 14816.6 90
155.0852 2811.5 17
157.101 5595.3 34
158.0963 5426.8 33
159.0802 4770.2 29
159.1039 2255.6 13
159.1171 1751.5 10
160.112 22678.5 138
161.0961 4045.3 24
161.1197 15134.4 92
162.1276 113994 696
164.1068 13264.6 81
164.1433 109746.1 670
165.1142 1835 11
166.1223 4609.8 28
167.0848 3009.8 18
169.1011 5296.7 32
171.0803 2216.2 13
172.1119 3317.9 20
173.0964 2821.9 17
173.1204 3062.1 18
174.1276 70210.9 428
175.0987 1641.7 10
175.1351 14312.6 87
176.1069 16167.4 98
176.143 13139.4 80
177.1147 9321.2 56
178.1225 25819.4 157
179.0859 1873.1 11
180.1381 22711.6 138
181.1008 3678.1 22
183.0807 2082.6 12
183.1162 3205.8 19
185.0959 2980.2 18
186.1274 8554.4 52
188.1432 128354.8 784
190.1224 51661.5 315
190.159 7044 43
191.1305 26570.4 162
192.1382 42573.4 260
193.101 1618.4 9
193.146 17788.4 108
197.0962 2120.3 12
198.128 2886.1 17
200.1424 4360.8 26
202.1218 2796.1 17
204.1381 20606 125
206.1537 23151.9 141
208.1692 46906.5 286
209.0953 1581.9 9
212.1433 2917.5 17
214.1582 3032.7 18
216.1383 8217.7 50
218.1545 1923.1 11
224.1438 1814 11
226.1589 2651 16
228.1375 5158.2 31
230.1538 2961.7 18
234.1482 7127.7 43
238.1583 2618.8 15
242.1537 2807.1 17
244.1327 3432.8 20
248.1276 2376.9 14
250.1591 2735.6 16
252.1748 2570.3 15
254.1538 1885.4 11
260.1635 5578.4 34
262.1429 5500.6 33
262.1583 2782.9 17
264.1753 2698.8 16
266.1536 2619.6 16
280.1692 3527.5 21
290.1898 1418 8
294.1866 2397.1 14
304.2058 2502.1 15
320.1982 2573.7 15
332.1993 1857.5 11
334.2171 2214.2 13
390.2061 2578.5 15
392.2568 3841.8 23
394.2357 2471.4 15
402.2433 3282.6 20
404.2218 2989.3 18
420.2523 6870.9 41
438.2642 9356.9 57
440.2424 5768.2 35
454.2599 2173.5 13
522.0251 2424.5 14
//
