ACCESSION: MSBNK-NaToxAq-NA003705
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-01p9-1910000000-01a85426f92e87364c29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.62
67.0542 C5H7+ 1 67.0542 -1.04
68.0494 C4H6N+ 1 68.0495 -0.87
69.0699 C5H9+ 1 69.0699 -0.24
70.0652 C4H8N+ 1 70.0651 0.67
79.0542 C6H7+ 1 79.0542 -0.44
80.0495 C5H6N+ 1 80.0495 0.6
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 -0.08
83.0491 C5H7O+ 1 83.0491 -0.43
84.0808 C5H10N+ 1 84.0808 -0.1
91.0542 C7H7+ 1 91.0542 -0.46
93.0699 C7H9+ 1 93.0699 0.74
94.065 C6H8N+ 1 94.0651 -1.27
95.0729 C6H9N+ 1 95.073 -0.94
95.0855 C7H11+ 1 95.0855 -0.25
96.0807 C6H10N+ 1 96.0808 -0.77
98.0963 C6H12N+ 1 98.0964 -0.81
105.0699 C8H9+ 1 105.0699 -0.09
106.065 C7H8N+ 1 106.0651 -0.78
107.0492 C7H7O+ 1 107.0491 0.71
107.0728 C7H9N+ 1 107.073 -1.62
107.0855 C8H11+ 1 107.0855 -0.15
108.0808 C7H10N+ 1 108.0808 -0.18
109.0647 C7H9O+ 1 109.0648 -0.75
109.089 C7H11N+ 1 109.0886 3.46
110.0964 C7H12N+ 1 110.0964 -0.51
111.1043 C7H13N+ 1 111.1043 0.19
112.112 C7H14N+ 1 112.1121 -0.35
117.07 C9H9+ 1 117.0699 1.37
118.0653 C8H8N+ 1 118.0651 1.71
119.0856 C9H11+ 1 119.0855 0.46
120.0808 C8H10N+ 1 120.0808 -0.08
121.0648 C8H9O+ 1 121.0648 0.04
121.0882 C8H11N+ 1 121.0886 -3.03
122.0601 C7H8NO+ 1 122.06 0.64
122.0964 C8H12N+ 1 122.0964 -0.55
124.112 C8H14N+ 1 124.1121 -0.22
125.1198 C8H15N+ 1 125.1199 -0.64
126.1276 C8H16N+ 1 126.1277 -0.75
128.062 C10H8+ 1 128.0621 -0.41
128.1069 C7H14NO+ 1 128.107 -0.78
129.0697 C10H9+ 1 129.0699 -1.35
131.0728 C9H9N+ 1 131.073 -0.95
131.0854 C10H11+ 1 131.0855 -1.08
132.0807 C9H10N+ 1 132.0808 -0.36
133.0646 C9H9O+ 1 133.0648 -1.23
133.0884 C9H11N+ 1 133.0886 -1.61
133.1011 C10H13+ 1 133.1012 -0.26
134.0963 C9H12N+ 1 134.0964 -0.69
135.08 C9H11O+ 1 135.0804 -3.35
135.1043 C9H13N+ 1 135.1043 0.22
136.112 C9H14N+ 1 136.1121 -0.22
137.1195 C9H15N+ 1 137.1199 -2.67
138.1277 C9H16N+ 1 138.1277 -0.45
141.0698 C11H9+ 1 141.0699 -0.38
142.0776 C11H10+ 1 142.0777 -0.81
143.0854 C11H11+ 1 143.0855 -1.03
144.0807 C10H10N+ 1 144.0808 -0.8
145.0647 C10H9O+ 1 145.0648 -0.34
145.0888 C10H11N+ 1 145.0886 1.3
145.1015 C11H13+ 1 145.1012 2.44
146.0964 C10H12N+ 1 146.0964 -0.49
147.0804 C10H11O+ 1 147.0804 -0.35
147.1041 C10H13N+ 1 147.1043 -1.12
148.0758 C9H10NO+ 1 148.0757 0.9
148.112 C10H14N+ 1 148.1121 -0.81
149.1194 C10H15N+ 1 149.1199 -3.06
150.0912 C9H12NO+ 1 150.0913 -0.86
150.1276 C10H16N+ 1 150.1277 -0.51
152.1071 C9H14NO+ 1 152.107 0.54
154.1225 C9H16NO+ 1 154.1226 -0.77
155.0854 C12H11+ 1 155.0855 -0.66
157.1011 C12H13+ 1 157.1012 -0.66
158.0963 C11H12N+ 1 158.0964 -0.65
159.0803 C11H11O+ 1 159.0804 -1.09
159.1044 C11H13N+ 1 159.1043 0.98
159.117 C12H15+ 1 159.1168 0.96
160.0761 C10H10NO+ 1 160.0757 2.55
160.112 C11H14N+ 1 160.1121 -0.17
161.0966 C11H13O+ 1 161.0961 3.18
161.1196 C11H15N+ 1 161.1199 -1.79
162.1277 C11H16N+ 1 162.1277 -0.27
163.1332 C8H19O3+ 1 163.1329 1.94
164.1069 C10H14NO+ 1 164.107 -0.41
164.1433 C11H18N+ 1 164.1434 -0.28
165.0702 C13H9+ 1 165.0699 2.18
166.0773 C13H10+ 1 166.0777 -2.43
166.1228 C10H16NO+ 1 166.1226 0.96
167.0851 C13H11+ 1 167.0855 -2.79
168.0939 C13H12+ 1 168.0934 3.03
169.101 C13H13+ 1 169.1012 -1.14
172.112 C12H14N+ 1 172.1121 -0.4
173.0959 C12H13O+ 1 173.0961 -0.98
173.1198 C12H15N+ 1 173.1199 -0.66
174.1276 C12H16N+ 1 174.1277 -0.57
175.0996 C11H13NO+ 1 175.0992 2.35
175.1348 C12H17N+ 1 175.1356 -4.41
176.107 C11H14NO+ 1 176.107 0.08
176.1433 C12H18N+ 1 176.1434 -0.23
177.1146 C11H15NO+ 1 177.1148 -1.39
178.1225 C11H16NO+ 1 178.1226 -0.53
179.085 C14H11+ 1 179.0855 -2.73
180.138 C11H18NO+ 1 180.1383 -1.8
181.1007 C14H13+ 1 181.1012 -2.62
183.08 C13H11O+ 1 183.0804 -2.14
183.1169 C14H15+ 1 183.1168 0.31
185.0961 C13H13O+ 1 185.0961 0.27
186.1276 C13H16N+ 1 186.1277 -0.75
188.1432 C13H18N+ 1 188.1434 -0.83
190.1225 C12H16NO+ 1 190.1226 -0.95
190.159 C13H20N+ 1 190.159 -0.19
191.1306 C12H17NO+ 1 191.1305 0.49
192.1382 C12H18NO+ 1 192.1383 -0.55
193.101 C15H13+ 1 193.1012 -0.7
193.1461 C12H19NO+ 1 193.1461 0
197.0967 C14H13O+ 1 197.0961 3.21
198.1269 C14H16N+ 1 198.1277 -4.08
200.1431 C14H18N+ 1 200.1434 -1.46
202.1233 C13H16NO+ 1 202.1226 3.41
204.1379 C13H18NO+ 1 204.1383 -1.79
206.1538 C13H20NO+ 1 206.1539 -0.76
208.1693 C13H22NO+ 1 208.1696 -1.28
209.0959 C15H13O+ 1 209.0961 -0.94
212.143 C15H18N+ 1 212.1434 -1.62
214.1594 C15H20N+ 1 214.159 1.59
216.1382 C14H18NO+ 1 216.1383 -0.38
220.1327 C13H18NO2+ 1 220.1332 -2.43
224.1445 C16H18N+ 1 224.1434 4.86
226.159 C16H20N+ 1 226.159 -0.32
228.1384 C15H18NO+ 1 228.1383 0.45
230.1538 C15H20NO+ 1 230.1539 -0.62
234.1487 C14H20NO2+ 1 234.1489 -0.52
236.1429 C17H18N+ 1 236.1434 -1.83
238.1599 C17H20N+ 1 238.159 3.56
242.1533 C16H20NO+ 1 242.1539 -2.57
244.1335 C15H18NO2+ 1 244.1332 1.05
248.1282 C14H18NO3+ 1 248.1281 0.46
250.1583 C18H20N+ 1 250.159 -3.07
252.1746 C18H22N+ 1 252.1747 -0.32
254.1548 C17H20NO+ 1 254.1539 3.51
260.1637 C16H22NO2+ 1 260.1645 -3.09
262.1435 C15H20NO3+ 1 262.1438 -1.16
262.1585 C19H20N+ 1 262.159 -2.08
264.1749 C19H22N+ 1 264.1747 0.72
266.154 C18H20NO+ 1 266.1539 0.41
280.1694 C19H22NO+ 1 280.1696 -0.61
304.2055 C22H26N+ 1 304.206 -1.69
334.2162 C23H28NO+ 1 334.2165 -0.92
390.2053 C25H28NO3+ 2 390.2064 -2.79
392.2587 C26H34NO2+ 1 392.2584 0.73
394.2383 C25H32NO3+ 1 394.2377 1.7
402.2435 C27H32NO2+ 1 402.2428 1.97
404.221 C26H30NO3+ 2 404.222 -2.6
420.2552 C27H34NO3+ 1 420.2533 4.37
438.2623 C27H36NO4+ 2 438.2639 -3.51
440.2431 C26H34NO5+ 1 440.2431 -0.06
454.2609 C27H36NO5+ 1 454.2588 4.61
522.0378 C32H10O8+ 1 522.037 1.41
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
55.0541 10728.2 86
67.0542 3393.2 27
68.0494 2810.1 22
69.0699 5375.6 43
70.0652 2965.7 23
79.0542 6963.4 55
80.0495 2412.6 19
81.0699 9063.9 72
82.0651 5903.8 47
83.0491 26168.9 210
84.0808 5618.8 45
91.0542 7502.4 60
93.0699 7140.2 57
94.065 8429.6 67
95.0729 2764 22
95.0855 3086 24
96.0807 25194.8 202
98.0963 30854.5 248
105.0699 10717.8 86
106.065 4328.1 34
107.0492 2353.5 18
107.0728 3087.1 24
107.0855 4859.4 39
108.0808 10309.8 82
109.0647 8417.8 67
109.089 2722.8 21
110.0964 20674.4 166
111.1043 3980.6 32
112.112 4430 35
117.07 3981.7 32
118.0653 2334.5 18
119.0856 5154.1 41
120.0808 5279.3 42
121.0648 6303.8 50
121.0882 2196.1 17
122.0601 3494.3 28
122.0964 12589.6 101
124.112 28380.3 228
125.1198 10388.4 83
126.1276 20211 162
128.062 2143.9 17
128.1069 1476.1 11
129.0697 5585.7 44
131.0728 1652.3 13
131.0854 7421.2 59
132.0807 14023.8 112
133.0646 2218.3 17
133.0884 4377.9 35
133.1011 3364.8 27
134.0963 9362.1 75
135.08 1806.6 14
135.1043 2376 19
136.112 18243.6 146
137.1195 2784.9 22
138.1277 124261.3 999
141.0698 2243.6 18
142.0776 3726.4 29
143.0854 7871.1 63
144.0807 3303.3 26
145.0647 2011.5 16
145.0888 3692.2 29
145.1015 4003.1 32
146.0964 21888.7 175
147.0804 2915.5 23
147.1041 7663.1 61
148.0758 1907.3 15
148.112 34865.6 280
149.1194 10954.8 88
150.0912 2389.9 19
150.1276 31179.4 250
152.1071 7229.1 58
154.1225 9122 73
155.0854 5241.1 42
157.1011 3908.7 31
158.0963 5765.3 46
159.0803 2982.3 23
159.1044 2998.7 24
159.117 1653.3 13
160.0761 1498.8 12
160.112 26145.3 210
161.0966 1716.1 13
161.1196 12221.3 98
162.1277 96322 774
163.1332 13278.4 106
164.1069 10999.6 88
164.1433 86428.4 694
165.0702 1552.5 12
166.0773 1482.4 11
166.1228 2769.1 22
167.0851 1680.3 13
168.0939 1855 14
169.101 3080.6 24
172.112 4243.6 34
173.0959 2367.3 19
173.1198 2828.8 22
174.1276 62253.4 500
175.0996 2424.7 19
175.1348 9231.8 74
176.107 15216.6 122
176.1433 11198.6 90
177.1146 9314 74
178.1225 24036.9 193
179.085 2635.4 21
180.138 14463.5 116
181.1007 3900.2 31
183.08 1748.9 14
183.1169 2354.8 18
185.0961 3085.5 24
186.1276 8964.4 72
188.1432 104981.9 844
190.1225 49123.8 394
190.159 3481.7 27
191.1306 18928.6 152
192.1382 29664.5 238
193.101 2100.6 16
193.1461 12302.1 98
197.0967 1843.2 14
198.1269 4697.7 37
200.1431 5008.6 40
202.1233 2554.2 20
204.1379 12268.8 98
206.1538 16899.5 135
208.1693 32049 257
209.0959 1750.9 14
212.143 3122.4 25
214.1594 2523.1 20
216.1382 8507.4 68
220.1327 2750.3 22
224.1445 2021.2 16
226.159 1860.3 14
228.1384 2951.1 23
230.1538 2039 16
234.1487 6586.9 52
236.1429 2348 18
238.1599 1865.4 14
242.1533 2750.7 22
244.1335 2653.5 21
248.1282 2143.5 17
250.1583 2120.3 17
252.1746 2939.1 23
254.1548 1306.6 10
260.1637 3886.4 31
262.1435 3281.3 26
262.1585 1788.9 14
264.1749 1937.4 15
266.154 2132.7 17
280.1694 2209.1 17
304.2055 2566.9 20
334.2162 2121.9 17
390.2053 2445.9 19
392.2587 1635.9 13
394.2383 1618.9 13
402.2435 2444.5 19
404.221 3985.7 32
420.2552 2351 18
438.2623 3892.4 31
440.2431 4434.6 35
454.2609 1723.4 13
522.0378 2444.5 19
//
