ACCESSION: MSBNK-NaToxAq-NA002962
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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 50% (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$CHROMATOGRAPHY: RETENTION_TIME 9.257 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9857
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: splash10-0abl-2500940000-109a80ece59e581fd0ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.12
83.0491 C5H7O+ 1 83.0491 -1
98.0963 C6H12N+ 1 98.0964 -1.17
109.0647 C7H9O+ 1 109.0648 -0.74
110.0963 C7H12N+ 1 110.0964 -1.34
112.1118 C7H14N+ 1 112.1121 -2.33
124.1116 C8H14N+ 1 124.1121 -4.22
126.0912 C7H12NO+ 1 126.0913 -1.18
126.1276 C8H16N+ 1 126.1277 -1
128.1069 C7H14NO+ 1 128.107 -0.98
136.1119 C9H14N+ 1 136.1121 -1.32
137.12 C9H15N+ 1 137.1199 0.58
138.0914 C8H12NO+ 1 138.0913 0.3
138.1276 C9H16N+ 1 138.1277 -1.2
140.1068 C8H14NO+ 1 140.107 -1.24
148.1121 C10H14N+ 1 148.1121 0.23
150.1281 C10H16N+ 1 150.1277 2.54
152.1068 C9H14NO+ 1 152.107 -1.06
154.1225 C9H16NO+ 1 154.1226 -1.16
161.1197 C11H15N+ 1 161.1199 -1.03
162.1275 C11H16N+ 1 162.1277 -1.12
163.1351 C11H17N+ 1 163.1356 -2.62
164.1067 C10H14NO+ 1 164.107 -1.9
164.1433 C11H18N+ 1 164.1434 -0.74
174.1277 C12H16N+ 1 174.1277 -0.4
178.1223 C11H16NO+ 1 178.1226 -1.94
182.1177 C10H16NO2+ 1 182.1176 0.53
188.1431 C13H18N+ 1 188.1434 -1.24
189.1512 C13H19N+ 1 189.1512 -0.02
190.1222 C12H16NO+ 1 190.1226 -2.53
191.131 C12H17NO+ 1 191.1305 2.99
192.1379 C12H18NO+ 1 192.1383 -1.78
193.1459 C12H19NO+ 1 193.1461 -0.9
206.1171 C12H16NO2+ 1 206.1176 -2.26
206.1537 C13H20NO+ 1 206.1539 -1.27
208.1693 C13H22NO+ 1 208.1696 -1.62
255.1388 C17H19O2+ 1 255.138 3.43
281.162 C15H23NO4+ 1 281.1622 -0.54
294.1865 C20H24NO+ 1 294.1852 4.22
392.2586 C26H34NO2+ 1 392.2584 0.52
402.2423 C27H32NO2+ 1 402.2428 -1.03
408.2505 C23H36O6+ 1 408.2506 -0.25
410.2692 C26H36NO3+ 1 410.269 0.47
420.2528 C27H34NO3+ 1 420.2533 -1.27
438.2633 C27H36NO4+ 2 438.2639 -1.31
456.2737 C27H38NO5+ 2 456.2744 -1.69
474.2841 C24H42O9+ 2 474.2823 3.8
492.2946 C27H42NO7+ 1 492.2956 -2
520.3063 C32H42NO5+ 1 520.3057 1.15
521.3089 C29H45O8+ 1 521.3109 -3.91
538.3154 C29H46O9+ 2 538.3136 3.29
556.3267 C32H46NO7+ 1 556.3269 -0.38
574.3371 C32H48NO8+ 1 574.3374 -0.63
592.3477 C32H50NO9+ 1 592.348 -0.55
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55.054 32444.6 187
83.0491 72262.5 417
98.0963 31485.6 182
109.0647 3992.3 23
110.0963 22105.2 127
112.1118 6413.8 37
124.1116 3617.6 20
126.0912 7946.4 45
126.1276 14796.5 85
128.1069 8800 50
136.1119 3360.7 19
137.12 4300.2 24
138.0914 4859.4 28
138.1276 44607.7 257
140.1068 1745.1 10
148.1121 1611.3 9
150.1281 3915.7 22
152.1068 4415.5 25
154.1225 35461.3 205
161.1197 5433.7 31
162.1275 37592.9 217
163.1351 14954.6 86
164.1067 4740.4 27
164.1433 17990.7 104
174.1277 7081.5 40
178.1223 5392.3 31
182.1177 1775 10
188.1431 15893.3 91
189.1512 3933.7 22
190.1222 9737.5 56
191.131 2715.4 15
192.1379 5380.2 31
193.1459 8061.8 46
206.1171 3282.7 18
206.1537 4770.6 27
208.1693 17830.6 103
255.1388 2230.8 12
281.162 6210.8 35
294.1865 2303.1 13
392.2586 6557.8 37
402.2423 6857.3 39
408.2505 3520.1 20
410.2692 3326.9 19
420.2528 36731 212
438.2633 69848.3 403
456.2737 172755.6 999
474.2841 137946.4 797
492.2946 55697.3 322
520.3063 7859.9 45
521.3089 3733.8 21
538.3154 15473.1 89
556.3267 41547.9 240
574.3371 65120.6 376
592.3477 85519.4 494
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