ACCESSION: MSBNK-NaToxAq-NA003335
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-1910300000-d6699ce1ff1a59ce906b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.58
70.065 C4H8N+ 1 70.0651 -1.95
81.0698 C6H9+ 1 81.0699 -1.27
83.0491 C5H7O+ 1 83.0491 -0.67
84.0808 C5H10N+ 1 84.0808 -0.23
93.0697 C7H9+ 1 93.0699 -1.72
95.0858 C7H11+ 1 95.0855 2.37
96.0806 C6H10N+ 1 96.0808 -2.08
98.0964 C6H12N+ 1 98.0964 -0.55
107.0854 C8H11+ 1 107.0855 -1.14
108.0808 C7H10N+ 1 108.0808 -0.11
109.0647 C7H9O+ 1 109.0648 -0.61
110.0964 C7H12N+ 1 110.0964 -0.51
111.1042 C7H13N+ 1 111.1043 -0.77
112.1119 C7H14N+ 1 112.1121 -1.3
119.0855 C9H11+ 1 119.0855 0.04
121.0649 C8H9O+ 1 121.0648 0.88
122.0965 C8H12N+ 1 122.0964 0.78
124.112 C8H14N+ 1 124.1121 -0.45
125.1197 C8H15N+ 1 125.1199 -1.67
126.0913 C7H12NO+ 1 126.0913 -0.37
126.1276 C8H16N+ 1 126.1277 -0.74
127.0749 C7H11O2+ 1 127.0754 -3.2
128.107 C7H14NO+ 1 128.107 -0.3
131.0853 C10H11+ 1 131.0855 -1.68
132.0807 C9H10N+ 1 132.0808 -0.6
133.0649 C9H9O+ 1 133.0648 1.05
133.1008 C10H13+ 1 133.1012 -2.56
135.0802 C9H11O+ 1 135.0804 -1.67
136.1121 C9H14N+ 1 136.1121 -0.02
137.12 C9H15N+ 1 137.1199 0.53
138.1276 C9H16N+ 1 138.1277 -0.8
140.1066 C8H14NO+ 1 140.107 -2.48
143.0854 C11H11+ 1 143.0855 -0.84
145.0645 C10H9O+ 1 145.0648 -2.26
145.1013 C11H13+ 1 145.1012 0.73
146.0964 C10H12N+ 1 146.0964 -0.52
147.0804 C10H11O+ 1 147.0804 -0.38
147.1038 C10H13N+ 1 147.1043 -2.91
148.1119 C10H14N+ 1 148.1121 -1.04
149.1195 C10H15N+ 1 149.1199 -2.47
150.1275 C10H16N+ 1 150.1277 -1.45
152.1067 C9H14NO+ 1 152.107 -1.59
154.1225 C9H16NO+ 1 154.1226 -0.69
155.0858 C12H11+ 1 155.0855 1.68
157.1015 C12H13+ 1 157.1012 2.23
159.0806 C11H11O+ 1 159.0804 1.29
160.1119 C11H14N+ 1 160.1121 -0.86
161.0957 C11H13O+ 1 161.0961 -2.24
161.1198 C11H15N+ 1 161.1199 -0.76
162.1276 C11H16N+ 1 162.1277 -0.57
163.135 C11H17N+ 1 163.1356 -3.47
164.107 C10H14NO+ 1 164.107 -0.14
164.1432 C11H18N+ 1 164.1434 -0.84
166.1226 C10H16NO+ 1 166.1226 0.04
169.1009 C13H13+ 1 169.1012 -1.39
171.081 C12H11O+ 1 171.0804 3.05
171.1168 C13H15+ 1 171.1168 -0.04
173.0958 C12H13O+ 1 173.0961 -1.65
174.1276 C12H16N+ 1 174.1277 -0.54
175.1351 C12H17N+ 1 175.1356 -2.7
176.1074 C11H14NO+ 1 176.107 2.22
176.1434 C12H18N+ 1 176.1434 0
177.1149 C11H15NO+ 1 177.1148 0.31
178.1225 C11H16NO+ 1 178.1226 -0.71
179.1305 C11H17NO+ 1 179.1305 0.32
180.1379 C11H18NO+ 1 180.1383 -2.13
181.1004 C14H13+ 1 181.1012 -4.04
182.1174 C10H16NO2+ 1 182.1176 -0.71
183.1168 C14H15+ 1 183.1168 -0.07
185.0955 C13H13O+ 1 185.0961 -3.31
186.1277 C13H16N+ 1 186.1277 -0.36
187.1111 C13H15O+ 1 187.1117 -3.67
187.1354 C13H17N+ 1 187.1356 -0.76
188.1432 C13H18N+ 1 188.1434 -1
189.1143 C12H15NO+ 1 189.1148 -2.8
189.1509 C13H19N+ 1 189.1512 -1.39
190.1224 C12H16NO+ 1 190.1226 -1.17
190.1593 C13H20N+ 1 190.159 1.27
191.1306 C12H17NO+ 1 191.1305 0.51
192.1381 C12H18NO+ 1 192.1383 -0.76
193.146 C12H19NO+ 1 193.1461 -0.51
195.1165 C15H15+ 1 195.1168 -1.82
197.0963 C14H13O+ 1 197.0961 0.95
199.1117 C14H15O+ 1 199.1117 -0.37
199.1357 C14H17N+ 1 199.1356 0.9
200.1436 C14H18N+ 1 200.1434 1.13
201.1272 C14H17O+ 1 201.1274 -0.75
204.1381 C13H18NO+ 1 204.1383 -0.88
206.1171 C12H16NO2+ 1 206.1176 -2.09
206.1537 C13H20NO+ 1 206.1539 -1.25
208.1693 C13H22NO+ 1 208.1696 -1.17
211.1112 C15H15O+ 1 211.1117 -2.41
212.1433 C15H18N+ 1 212.1434 -0.49
213.1276 C15H17O+ 1 213.1274 0.97
215.1298 C14H17NO+ 1 215.1305 -3.07
216.1379 C14H18NO+ 1 216.1383 -2
220.1332 C13H18NO2+ 1 220.1332 0.07
221.1314 C17H17+ 1 221.1325 -4.72
227.1305 C15H17NO+ 1 227.1305 0.27
229.1227 C15H17O2+ 1 229.1223 1.56
234.1491 C14H20NO2+ 1 234.1489 1.09
242.153 C16H20NO+ 1 242.1539 -3.99
244.1323 C15H18NO2+ 1 244.1332 -3.91
245.1416 C15H19NO2+ 1 245.141 2.15
260.1644 C16H22NO2+ 1 260.1645 -0.49
262.1439 C15H20NO3+ 1 262.1438 0.38
263.1513 C15H21NO3+ 1 263.1516 -1.29
268.1703 C18H22NO+ 1 268.1696 2.63
280.1546 C15H22NO4+ 1 280.1543 1.08
280.1701 C19H22NO+ 1 280.1696 1.96
281.1621 C15H23NO4+ 1 281.1622 -0.06
362.2087 C21H30O5+ 1 362.2088 -0.19
374.2495 C26H32NO+ 2 374.2478 4.46
376.2282 C25H30NO2+ 1 376.2271 2.85
377.2327 C22H33O5+ 1 377.2323 1.1
378.2428 C25H32NO2+ 1 378.2428 0.03
390.2052 C25H28NO3+ 2 390.2064 -3
390.2415 C26H32NO2+ 2 390.2428 -3.18
392.2577 C26H34NO2+ 1 392.2584 -1.83
393.2622 C23H37O5+ 1 393.2636 -3.34
394.2386 C25H32NO3+ 1 394.2377 2.32
402.2421 C27H32NO2+ 1 402.2428 -1.64
403.247 C24H35O5+ 1 403.2479 -2.13
405.23 C26H31NO3+ 1 405.2298 0.41
408.253 C26H34NO3+ 1 408.2533 -0.72
410.2681 C26H36NO3+ 2 410.269 -2.04
420.2528 C27H34NO3+ 1 420.2533 -1.26
436.2491 C27H34NO4+ 1 436.2482 1.89
438.2633 C27H36NO4+ 2 438.2639 -1.24
440.2417 C26H34NO5+ 2 440.2431 -3.34
441.2485 C23H37O8+ 1 441.2483 0.5
454.2583 C27H36NO5+ 2 454.2588 -1.1
455.2626 C24H39O8+ 1 455.2639 -2.95
456.2736 C27H38NO5+ 2 456.2744 -1.81
474.284 C27H40NO6+ 2 474.285 -2.09
492.2951 C27H42NO7+ 1 492.2956 -1.05
502.293 C29H42O7+ 2 502.2925 1.05
520.3019 C29H44O8+ 1 520.3031 -2.3
522.1673 C32H26O7+ 1 522.1673 -0.02
556.3274 C32H46NO7+ 1 556.3269 1
574.3353 C32H48NO8+ 1 574.3374 -3.77
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
55.0541 43181.6 232
70.065 1956.3 10
81.0698 5863.9 31
83.0491 115234.5 619
84.0808 7322.8 39
93.0697 2271 12
95.0858 1881.1 10
96.0806 4967.3 26
98.0964 52905.9 284
107.0854 2194.1 11
108.0808 3494.5 18
109.0647 12823.3 68
110.0964 28756.7 154
111.1042 4409.6 23
112.1119 10847.4 58
119.0855 2217.7 11
121.0649 5128.2 27
122.0965 5832.5 31
124.112 24403.7 131
125.1197 8051.7 43
126.0913 10747.8 57
126.1276 39615.6 212
127.0749 2612.2 14
128.107 8539.7 45
131.0853 2655.2 14
132.0807 3601.3 19
133.0649 2494.4 13
133.1008 3082 16
135.0802 2145.8 11
136.1121 14417.9 77
137.12 9108.9 48
138.1276 154918 832
140.1066 2893 15
143.0854 4249.4 22
145.0645 1667.9 8
145.1013 4885.7 26
146.0964 6071.6 32
147.0804 2948.9 15
147.1038 3276.9 17
148.1119 16894.6 90
149.1195 10796.3 58
150.1275 22460.2 120
152.1067 12995.3 69
154.1225 39632.6 213
155.0858 1551 8
157.1015 4238.1 22
159.0806 3081.1 16
160.1119 10833.8 58
161.0957 3032 16
161.1198 18167.9 97
162.1276 118344.1 636
163.135 26133.4 140
164.107 18624.4 100
164.1432 80362.7 431
166.1226 4301.8 23
169.1009 2489.5 13
171.081 3494.2 18
171.1168 2846 15
173.0958 2570.5 13
174.1276 40534.7 217
175.1351 10397.8 55
176.1074 5083.1 27
176.1434 6335.3 34
177.1149 2699.4 14
178.1225 21645 116
179.1305 4967.8 26
180.1379 14581.3 78
181.1004 2629.9 14
182.1174 5145.6 27
183.1168 2755.8 14
185.0955 3020.2 16
186.1277 4075 21
187.1111 2071.4 11
187.1354 4163.3 22
188.1432 101464.9 545
189.1143 5736.1 30
189.1509 11840.2 63
190.1224 32934.5 177
190.1593 4107 22
191.1306 21164.1 113
192.1381 36427.5 195
193.146 31732.4 170
195.1165 3689 19
197.0963 3543.2 19
199.1117 3136.3 16
199.1357 2067.2 11
200.1436 2662.2 14
201.1272 2794.6 15
204.1381 12622.2 67
206.1171 2893.2 15
206.1537 28635.8 153
208.1693 104728.5 562
211.1112 3259 17
212.1433 1918.2 10
213.1276 3068.3 16
215.1298 2018.2 10
216.1379 4253.2 22
220.1332 2616.6 14
221.1314 1857.2 9
227.1305 2431.4 13
229.1227 1785.5 9
234.1491 5047.6 27
242.153 2014.6 10
244.1323 3274.1 17
245.1416 2054 11
260.1644 6467.6 34
262.1439 5983.8 32
263.1513 7538 40
268.1703 2452.2 13
280.1546 2958.8 15
280.1701 2050.5 11
281.1621 13833.5 74
362.2087 1588.6 8
374.2495 2869.5 15
376.2282 1675.5 9
377.2327 2224 11
378.2428 5382.4 28
390.2052 2115.4 11
390.2415 3691.4 19
392.2577 16164.6 86
393.2622 4130.8 22
394.2386 3966.2 21
402.2421 16516.7 88
403.247 4775.7 25
405.23 3673.2 19
408.253 5802.7 31
410.2681 7344.6 39
420.2528 59990.2 322
436.2491 2003.4 10
438.2633 118083.2 634
440.2417 3638.2 19
441.2485 1688.7 9
454.2583 6739.5 36
455.2626 2635.8 14
456.2736 185846.3 999
474.284 38686.8 207
492.2951 4663.8 25
502.293 2739 14
520.3019 4718.6 25
522.1673 2791.4 15
556.3274 10478.3 56
574.3353 5492.7 29
//
