ACCESSION: MSBNK-NaToxAq-NA003706
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-01p9-1900000000-493cdb7b02a767c93f99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.69
67.0541 C5H7+ 1 67.0542 -1.95
68.0494 C4H6N+ 1 68.0495 -0.64
69.0699 C5H9+ 1 69.0699 -0.24
70.0648 C4H8N+ 1 70.0651 -4.23
79.0542 C6H7+ 1 79.0542 -0.35
80.0494 C5H6N+ 1 80.0495 -0.45
81.0698 C6H9+ 1 81.0699 -0.53
82.0651 C5H8N+ 1 82.0651 0.2
83.0491 C5H7O+ 1 83.0491 -0.43
84.0807 C5H10N+ 1 84.0808 -1.01
91.0542 C7H7+ 1 91.0542 -0.46
93.0697 C7H9+ 1 93.0699 -1.47
94.0651 C6H8N+ 1 94.0651 0.19
95.0493 C6H7O+ 1 95.0491 2.17
95.073 C6H9N+ 1 95.073 0.99
95.0855 C7H11+ 1 95.0855 -0.33
96.0807 C6H10N+ 1 96.0808 -0.85
98.0964 C6H12N+ 1 98.0964 -0.57
105.0698 C8H9+ 1 105.0699 -0.31
106.0648 C7H8N+ 1 106.0651 -2.65
107.0728 C7H9N+ 1 107.073 -1.41
107.0855 C8H11+ 1 107.0855 -0.58
108.0807 C7H10N+ 1 108.0808 -0.53
109.0648 C7H9O+ 1 109.0648 0.09
109.0884 C7H11N+ 1 109.0886 -1.57
110.0963 C7H12N+ 1 110.0964 -0.72
111.1042 C7H13N+ 1 111.1043 -0.08
112.1118 C7H14N+ 1 112.1121 -2.25
117.0699 C9H9+ 1 117.0699 -0.13
118.0651 C8H8N+ 1 118.0651 -0.03
119.0729 C8H9N+ 1 119.073 -0.54
119.0855 C9H11+ 1 119.0855 -0.43
120.0807 C8H10N+ 1 120.0808 -0.71
121.0648 C8H9O+ 1 121.0648 -0.08
121.0884 C8H11N+ 1 121.0886 -1.39
122.0599 C7H8NO+ 1 122.06 -1.05
122.0964 C8H12N+ 1 122.0964 -0.49
124.112 C8H14N+ 1 124.1121 -0.28
125.1197 C8H15N+ 1 125.1199 -1.31
126.1276 C8H16N+ 1 126.1277 -0.75
128.0619 C10H8+ 1 128.0621 -1.36
129.0697 C10H9+ 1 129.0699 -0.99
130.0652 C9H8N+ 1 130.0651 0.8
131.0855 C10H11+ 1 131.0855 -0.39
132.0807 C9H10N+ 1 132.0808 -0.94
133.0651 C9H9O+ 1 133.0648 2.1
133.0887 C9H11N+ 1 133.0886 0.68
133.101 C10H13+ 1 133.1012 -1.06
134.0963 C9H12N+ 1 134.0964 -0.8
135.1041 C9H13N+ 1 135.1043 -1.47
136.0759 C8H10NO+ 1 136.0757 1.75
136.112 C9H14N+ 1 136.1121 -0.22
137.1196 C9H15N+ 1 137.1199 -2.34
138.1276 C9H16N+ 1 138.1277 -0.56
141.0698 C11H9+ 1 141.0699 -0.7
142.0775 C11H10+ 1 142.0777 -1.56
143.0856 C11H11+ 1 143.0855 0.57
144.0806 C10H10N+ 1 144.0808 -1.54
145.0646 C10H9O+ 1 145.0648 -1.6
145.0883 C10H11N+ 1 145.0886 -2.17
145.101 C11H13+ 1 145.1012 -1.13
146.0963 C10H12N+ 1 146.0964 -0.8
147.0807 C10H11O+ 1 147.0804 1.52
147.1042 C10H13N+ 1 147.1043 -0.49
148.0757 C9H10NO+ 1 148.0757 0.39
148.112 C10H14N+ 1 148.1121 -0.7
149.1193 C10H15N+ 1 149.1199 -3.98
150.091 C9H12NO+ 1 150.0913 -2.38
150.1277 C10H16N+ 1 150.1277 -0.3
152.1071 C9H14NO+ 1 152.107 0.84
154.1224 C9H16NO+ 1 154.1226 -1.26
155.0853 C12H11+ 1 155.0855 -1.44
157.1018 C12H13+ 1 157.1012 3.81
158.0966 C11H12N+ 1 158.0964 0.8
159.0807 C11H11O+ 1 159.0804 1.4
160.0755 C10H10NO+ 1 160.0757 -0.97
160.112 C11H14N+ 1 160.1121 -0.55
161.1197 C11H15N+ 1 161.1199 -1.03
162.1277 C11H16N+ 1 162.1277 -0.37
163.1328 C8H19O3+ 1 163.1329 -0.31
164.1069 C10H14NO+ 1 164.107 -0.6
164.1433 C11H18N+ 1 164.1434 -0.37
165.0697 C13H9+ 1 165.0699 -1.05
165.1144 C10H15NO+ 1 165.1148 -2.82
166.0777 C13H10+ 1 166.0777 0.23
167.0856 C13H11+ 1 167.0855 0.5
168.0928 C13H12+ 1 168.0934 -3.14
169.1012 C13H13+ 1 169.1012 -0.05
171.081 C12H11O+ 1 171.0804 3.29
172.1121 C12H14N+ 1 172.1121 -0.13
173.0959 C12H13O+ 1 173.0961 -1.34
173.1197 C12H15N+ 1 173.1199 -1.02
174.1276 C12H16N+ 1 174.1277 -0.49
176.1069 C11H14NO+ 1 176.107 -0.7
176.1433 C12H18N+ 1 176.1434 -0.66
177.1146 C11H15NO+ 1 177.1148 -1.04
178.1225 C11H16NO+ 1 178.1226 -1.04
180.138 C11H18NO+ 1 180.1383 -1.63
181.1005 C14H13+ 1 181.1012 -3.55
183.1161 C14H15+ 1 183.1168 -4.1
186.1276 C13H16N+ 1 186.1277 -0.91
188.1432 C13H18N+ 1 188.1434 -0.99
190.1224 C12H16NO+ 1 190.1226 -1.11
190.1589 C13H20N+ 1 190.159 -0.91
191.1305 C12H17NO+ 1 191.1305 0.09
192.1383 C12H18NO+ 1 192.1383 -0.15
193.1462 C12H19NO+ 1 193.1461 0.55
198.128 C14H16N+ 1 198.1277 1.15
200.1434 C14H18N+ 1 200.1434 0.14
202.1226 C13H16NO+ 1 202.1226 -0.29
204.1381 C13H18NO+ 1 204.1383 -1.12
206.1538 C13H20NO+ 1 206.1539 -0.9
208.1692 C13H22NO+ 1 208.1696 -1.79
212.1432 C15H18N+ 1 212.1434 -0.76
214.1595 C15H20N+ 1 214.159 2.44
216.1382 C14H18NO+ 1 216.1383 -0.52
218.1535 C14H20NO+ 1 218.1539 -2
220.133 C13H18NO2+ 1 220.1332 -0.77
226.1589 C16H20N+ 1 226.159 -0.39
234.1484 C14H20NO2+ 1 234.1489 -1.76
236.1434 C17H18N+ 1 236.1434 0.17
238.1585 C17H20N+ 1 238.159 -2.14
242.154 C16H20NO+ 1 242.1539 0.39
250.1596 C18H20N+ 1 250.159 2.11
252.1746 C18H22N+ 1 252.1747 -0.2
260.1642 C16H22NO2+ 1 260.1645 -1.21
262.1443 C15H20NO3+ 1 262.1438 1.87
264.1754 C19H22N+ 1 264.1747 2.56
290.1907 C21H24N+ 1 290.1903 1.14
294.1842 C20H24NO+ 1 294.1852 -3.47
314.1889 C23H24N+ 2 314.1903 -4.55
320.1982 C19H28O4+ 1 320.1982 0
332.2014 C23H26NO+ 1 332.2009 1.62
334.2143 C20H30O4+ 1 334.2139 1.34
390.2067 C25H28NO3+ 1 390.2064 0.89
404.2223 C26H30NO3+ 1 404.222 0.64
440.2428 C26H34NO5+ 1 440.2431 -0.75
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
55.0541 8536.3 91
67.0541 3079.7 32
68.0494 3687 39
69.0699 5390.9 57
70.0648 2285.2 24
79.0542 6343.1 67
80.0494 1976.7 21
81.0698 9419.1 100
82.0651 6125.2 65
83.0491 14742.2 157
84.0807 5885.8 62
91.0542 7748.7 82
93.0697 6733.3 71
94.0651 6587.3 70
95.0493 1682.6 17
95.073 2449 26
95.0855 2575.6 27
96.0807 24590.5 262
98.0964 23973.3 255
105.0698 10867.4 116
106.0648 3663.6 39
107.0728 5068 54
107.0855 4373.3 46
108.0807 10416.7 111
109.0648 4582.3 48
109.0884 2897.8 30
110.0963 15285.1 163
111.1042 3993 42
112.1118 3130.6 33
117.0699 2618 27
118.0651 2865.1 30
119.0729 3018.7 32
119.0855 5592.1 59
120.0807 6765.6 72
121.0648 4574.2 48
121.0884 1795 19
122.0599 3687 39
122.0964 12527.9 133
124.112 21889 233
125.1197 7220 77
126.1276 12086 129
128.0619 2657.1 28
129.0697 4723.6 50
130.0652 1492 15
131.0855 5730.1 61
132.0807 16701.9 178
133.0651 2419.2 25
133.0887 3625.4 38
133.101 3304.4 35
134.0963 11559.4 123
135.1041 1816.5 19
136.0759 2193.7 23
136.112 13894.5 148
137.1196 1724.2 18
138.1276 93555.6 999
141.0698 2391.7 25
142.0775 2710.1 28
143.0856 5684.2 60
144.0806 4240.9 45
145.0646 1487.5 15
145.0883 3208 34
145.101 2921.4 31
146.0963 18571.6 198
147.0807 1762.4 18
147.1042 7471.6 79
148.0757 2209.8 23
148.112 34942.6 373
149.1193 8278.8 88
150.091 2052.9 21
150.1277 29021.7 309
152.1071 5393.5 57
154.1224 5842 62
155.0853 3746 40
157.1018 2496.3 26
158.0966 4948.6 52
159.0807 3166.1 33
160.0755 1486.1 15
160.112 23912.5 255
161.1197 9231 98
162.1277 73877.6 788
163.1328 7839.2 83
164.1069 7468.2 79
164.1433 66987.3 715
165.0697 2083.7 22
165.1144 1896.2 20
166.0777 1416.1 15
167.0856 2065.5 22
168.0928 1339.1 14
169.1012 3035.4 32
171.081 2241.8 23
172.1121 4438.2 47
173.0959 1633.6 17
173.1197 3126.7 33
174.1276 53244.3 568
176.1069 18128.3 193
176.1433 8575.6 91
177.1146 7960 84
178.1225 20313.2 216
180.138 10135.8 108
181.1005 1885.4 20
183.1161 1603.5 17
186.1276 7485.6 79
188.1432 75932.6 810
190.1224 41550.6 443
190.1589 4259.4 45
191.1305 12542.4 133
192.1383 23083.2 246
193.1462 7188 76
198.128 2138.9 22
200.1434 3953.5 42
202.1226 2443.7 26
204.1381 11513.5 122
206.1538 9958 106
208.1692 15944.7 170
212.1432 3858.4 41
214.1595 2398.8 25
216.1382 6350.9 67
218.1535 2287.2 24
220.133 1411.8 15
226.1589 1418.1 15
234.1484 5229.2 55
236.1434 1350.1 14
238.1585 2837.6 30
242.154 2363.5 25
250.1596 2148.7 22
252.1746 1798.7 19
260.1642 2253.1 24
262.1443 2491.5 26
264.1754 1687.1 18
290.1907 1620 17
294.1842 1330.6 14
314.1889 1790.4 19
320.1982 2032.1 21
332.2014 1371 14
334.2143 1276.9 13
390.2067 1823.8 19
404.2223 1999.1 21
440.2428 3064.5 32
//
