ACCESSION: MSBNK-NaToxAq-NA003707
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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: splash10-03dr-1900000000-5e56c95263b5d68cce5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.3
67.0541 C5H7+ 1 67.0542 -1.26
68.0494 C4H6N+ 1 68.0495 -1.54
69.0699 C5H9+ 1 69.0699 0.1
70.065 C4H8N+ 1 70.0651 -2.05
79.0542 C6H7+ 1 79.0542 -0.25
80.0494 C5H6N+ 1 80.0495 -0.35
81.0699 C6H9+ 1 81.0699 0.23
82.0652 C5H8N+ 1 82.0651 0.48
83.0492 C5H7O+ 1 83.0491 0.39
84.0808 C5H10N+ 1 84.0808 -0.19
91.0542 C7H7+ 1 91.0542 -0.46
93.0698 C7H9+ 1 93.0699 -0.32
94.065 C6H8N+ 1 94.0651 -0.95
95.073 C6H9N+ 1 95.073 0.42
95.0858 C7H11+ 1 95.0855 2.56
96.0807 C6H10N+ 1 96.0808 -0.37
98.0964 C6H12N+ 1 98.0964 -0.65
105.0698 C8H9+ 1 105.0699 -0.75
106.0649 C7H8N+ 1 106.0651 -2
107.0728 C7H9N+ 1 107.073 -1.12
107.0853 C8H11+ 1 107.0855 -2.5
108.0808 C7H10N+ 1 108.0808 -0.18
109.0647 C7H9O+ 1 109.0648 -0.4
109.0885 C7H11N+ 1 109.0886 -1.29
110.0964 C7H12N+ 1 110.0964 -0.3
111.1041 C7H13N+ 1 111.1043 -1.18
112.112 C7H14N+ 1 112.1121 -0.28
117.0574 C8H7N+ 1 117.0573 1.13
117.0699 C9H9+ 1 117.0699 0.06
118.0653 C8H8N+ 1 118.0651 1.65
119.0728 C8H9N+ 1 119.073 -1.24
119.0854 C9H11+ 1 119.0855 -0.94
120.0807 C8H10N+ 1 120.0808 -0.59
121.0649 C8H9O+ 1 121.0648 0.55
121.0885 C8H11N+ 1 121.0886 -1.08
122.0602 C7H8NO+ 1 122.06 1.27
122.0964 C8H12N+ 1 122.0964 -0.18
124.1121 C8H14N+ 1 124.1121 -0.16
125.1198 C8H15N+ 1 125.1199 -0.64
126.1277 C8H16N+ 1 126.1277 -0.39
128.0622 C10H8+ 1 128.0621 0.78
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.33
131.0728 C9H9N+ 1 131.073 -1.53
131.0852 C10H11+ 1 131.0855 -2.25
132.0807 C9H10N+ 1 132.0808 -0.36
133.0646 C9H9O+ 1 133.0648 -1.23
133.0882 C9H11N+ 1 133.0886 -2.99
133.1011 C10H13+ 1 133.1012 -0.49
134.0963 C9H12N+ 1 134.0964 -0.8
135.1039 C9H13N+ 1 135.1043 -2.94
136.0759 C8H10NO+ 1 136.0757 1.18
136.1121 C9H14N+ 1 136.1121 0.11
138.1277 C9H16N+ 1 138.1277 -0.11
141.0702 C11H9+ 1 141.0699 2.11
142.0776 C11H10+ 1 142.0777 -0.6
143.0857 C11H11+ 1 143.0855 1.42
144.0805 C10H10N+ 1 144.0808 -2.17
145.0887 C10H11N+ 1 145.0886 0.46
145.101 C11H13+ 1 145.1012 -1.45
146.0964 C10H12N+ 1 146.0964 -0.07
147.0804 C10H11O+ 1 147.0804 -0.45
147.1036 C10H13N+ 1 147.1043 -4.12
148.0755 C9H10NO+ 1 148.0757 -1.26
148.112 C10H14N+ 1 148.1121 -0.6
149.1194 C10H15N+ 1 149.1199 -3.67
150.0915 C9H12NO+ 1 150.0913 1.28
150.1277 C10H16N+ 1 150.1277 -0.3
152.1069 C9H14NO+ 1 152.107 -0.46
154.1227 C9H16NO+ 1 154.1226 0.62
155.0851 C12H11+ 1 155.0855 -2.92
157.1014 C12H13+ 1 157.1012 1.18
158.0962 C11H12N+ 1 158.0964 -1.13
159.0807 C11H11O+ 1 159.0804 1.4
159.1042 C11H13N+ 1 159.1043 -0.46
160.0757 C10H10NO+ 1 160.0757 0.17
160.112 C11H14N+ 1 160.1121 -0.27
161.1196 C11H15N+ 1 161.1199 -2.16
162.1277 C11H16N+ 1 162.1277 -0.18
164.1073 C10H14NO+ 1 164.107 1.91
164.1433 C11H18N+ 1 164.1434 -0.28
165.0696 C13H9+ 1 165.0699 -1.88
165.1144 C10H15NO+ 1 165.1148 -2.63
166.1224 C10H16NO+ 1 166.1226 -1.71
167.0849 C13H11+ 1 167.0855 -3.52
169.1007 C13H13+ 1 169.1012 -2.76
171.0802 C12H11O+ 1 171.0804 -1.52
172.1119 C12H14N+ 1 172.1121 -0.75
173.1197 C12H15N+ 1 173.1199 -1.02
174.1277 C12H16N+ 1 174.1277 -0.14
175.0983 C11H13NO+ 1 175.0992 -4.88
175.135 C12H17N+ 1 175.1356 -3.28
176.1069 C11H14NO+ 1 176.107 -0.26
176.1434 C12H18N+ 1 176.1434 0.21
177.1147 C11H15NO+ 1 177.1148 -0.87
178.1225 C11H16NO+ 1 178.1226 -0.7
180.1382 C11H18NO+ 1 180.1383 -0.61
186.1274 C13H16N+ 1 186.1277 -1.65
188.1432 C13H18N+ 1 188.1434 -0.67
190.1225 C12H16NO+ 1 190.1226 -0.71
190.1589 C13H20N+ 1 190.159 -0.91
191.1308 C12H17NO+ 1 191.1305 1.85
192.1381 C12H18NO+ 1 192.1383 -1.03
193.1013 C15H13+ 1 193.1012 0.72
193.1458 C12H19NO+ 1 193.1461 -1.66
197.0962 C14H13O+ 1 197.0961 0.73
200.1432 C14H18N+ 1 200.1434 -0.78
202.1226 C13H16NO+ 1 202.1226 -0.21
204.1382 C13H18NO+ 1 204.1383 -0.52
206.1536 C13H20NO+ 1 206.1539 -1.72
208.1693 C13H22NO+ 1 208.1696 -1.2
212.1439 C15H18N+ 1 212.1434 2.62
216.1377 C14H18NO+ 1 216.1383 -2.57
228.1385 C15H18NO+ 1 228.1383 0.71
234.1486 C14H20NO2+ 1 234.1489 -1.17
238.1594 C17H20N+ 1 238.159 1.64
244.1322 C15H18NO2+ 1 244.1332 -4.27
250.1585 C18H20N+ 1 250.159 -2.09
266.1543 C18H20NO+ 1 266.1539 1.21
290.1889 C21H24N+ 2 290.1903 -4.85
314.1899 C23H24N+ 1 314.1903 -1.35
332.2003 C23H26NO+ 1 332.2009 -1.69
334.2146 C20H30O4+ 1 334.2139 2.35
522.0395 C32H10O8+ 1 522.037 4.68
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
55.0542 5774 95
67.0541 2732.6 45
68.0494 3209.3 53
69.0699 3339.4 55
70.065 2460.9 40
79.0542 5056.1 84
80.0494 1550 25
81.0699 6291.7 104
82.0652 6790 112
83.0492 7599.2 126
84.0808 4876 81
91.0542 6044.2 100
93.0698 4526.7 75
94.065 7776.1 129
95.073 2141.9 35
95.0858 1446.7 24
96.0807 19610.7 325
98.0964 15047.2 249
105.0698 7887.9 131
106.0649 3542 58
107.0728 4363 72
107.0853 2626.1 43
108.0808 6495.3 107
109.0647 3556.5 59
109.0885 2327.9 38
110.0964 11221.8 186
111.1041 1229.6 20
112.112 2240.9 37
117.0574 2356 39
117.0699 3044.1 50
118.0653 3178.8 52
119.0728 2527.9 41
119.0854 3057.4 50
120.0807 5491.5 91
121.0649 3248 53
121.0885 3101 51
122.0602 2286.1 37
122.0964 8573.6 142
124.1121 14606.7 242
125.1198 4021.1 66
126.1277 8237.9 136
128.0622 2946.5 48
129.0698 4846.6 80
130.0652 1424.1 23
131.0728 2129.4 35
131.0852 3339.3 55
132.0807 18044.4 299
133.0646 1155.5 19
133.0882 3235.6 53
133.1011 1437.5 23
134.0963 7809.5 129
135.1039 1301.3 21
136.0759 1492.7 24
136.1121 10612.8 176
138.1277 60129.5 999
141.0702 1868.7 31
142.0776 2524.7 41
143.0857 3436.5 57
144.0805 3869.3 64
145.0887 2188.4 36
145.101 1875.5 31
146.0964 14804 245
147.0804 1334.5 22
147.1036 4545.8 75
148.0755 2760.9 45
148.112 24653 409
149.1194 3828.3 63
150.0915 1571.5 26
150.1277 16961.2 281
152.1069 4318.8 71
154.1227 2318.1 38
155.0851 2596.3 43
157.1014 1323.3 21
158.0962 5267.7 87
159.0807 1633.3 27
159.1042 2530.7 42
160.0757 1874.8 31
160.112 17702 294
161.1196 6120.7 101
162.1277 51925.3 862
164.1073 4856 80
164.1433 39611.4 658
165.0696 1766.5 29
165.1144 1050 17
166.1224 1788 29
167.0849 2276.7 37
169.1007 1463 24
171.0802 1318.5 21
172.1119 4836.1 80
173.1197 2537.6 42
174.1277 32080.3 532
175.0983 1131.6 18
175.135 4421.1 73
176.1069 14323.4 237
176.1434 5020.8 83
177.1147 8129.4 135
178.1225 13539 224
180.1382 6208.4 103
186.1274 4171 69
188.1432 48215.5 801
190.1225 31760.4 527
190.1589 1625.1 27
191.1308 6409.1 106
192.1381 11749 195
193.1013 1569.7 26
193.1458 3409.6 56
197.0962 1256.2 20
200.1432 1979.9 32
202.1226 2419.9 40
204.1382 7674.9 127
206.1536 5236.3 86
208.1693 5683.8 94
212.1439 1815.4 30
216.1377 4311.6 71
228.1385 1704 28
234.1486 2309.5 38
238.1594 2298 38
244.1322 2063.6 34
250.1585 1781.4 29
266.1543 1419.2 23
290.1889 1308 21
314.1899 1538.6 25
332.2003 1588.5 26
334.2146 1647.2 27
522.0395 2142.1 35
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