ACCESSION: MSBNK-NaToxAq-NA002961
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 45%; 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 45% (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: splash10-006x-1300980000-b525eabf9c22f4aa3e22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.4
83.0491 C5H7O+ 1 83.0491 -0.72
98.0963 C6H12N+ 1 98.0964 -1.02
109.0647 C7H9O+ 1 109.0648 -0.67
110.0963 C7H12N+ 1 110.0964 -0.93
112.112 C7H14N+ 1 112.1121 -0.49
126.0911 C7H12NO+ 1 126.0913 -1.9
126.1278 C8H16N+ 1 126.1277 0.57
128.1069 C7H14NO+ 1 128.107 -0.98
136.1122 C9H14N+ 1 136.1121 1.03
138.0913 C8H12NO+ 1 138.0913 -0.14
138.1276 C9H16N+ 1 138.1277 -0.98
152.1074 C9H14NO+ 1 152.107 2.95
154.1224 C9H16NO+ 1 154.1226 -1.36
161.1199 C11H15N+ 1 161.1199 0.2
162.1275 C11H16N+ 1 162.1277 -1.4
163.1353 C11H17N+ 1 163.1356 -1.77
164.1432 C11H18N+ 1 164.1434 -1.11
178.1225 C11H16NO+ 1 178.1226 -0.74
182.1174 C10H16NO2+ 1 182.1176 -0.89
188.1434 C13H18N+ 1 188.1434 0.38
189.1509 C13H19N+ 1 189.1512 -1.47
190.1224 C12H16NO+ 1 190.1226 -1.17
192.1388 C12H18NO+ 1 192.1383 2.82
193.1467 C12H19NO+ 1 193.1461 2.97
208.1696 C13H22NO+ 1 208.1696 -0.16
374.2436 C23H34O4+ 1 374.2452 -4.2
402.2421 C27H32NO2+ 2 402.2428 -1.72
410.2696 C26H36NO3+ 1 410.269 1.58
420.2522 C27H34NO3+ 2 420.2533 -2.58
438.2632 C27H36NO4+ 2 438.2639 -1.59
456.2735 C27H38NO5+ 2 456.2744 -2.15
474.2841 C24H42O9+ 2 474.2823 3.67
492.2946 C27H42NO7+ 1 492.2956 -1.94
520.3043 C32H42NO5+ 2 520.3057 -2.72
538.316 C29H46O9+ 2 538.3136 4.43
539.3208 C29H47O9+ 1 539.3215 -1.14
556.3265 C32H46NO7+ 1 556.3269 -0.6
574.337 C32H48NO8+ 1 574.3374 -0.74
592.3475 C32H50NO9+ 1 592.348 -0.86
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.054 14876 79
83.0491 35659.3 190
98.0963 14196.9 75
109.0647 1742.1 9
110.0963 15038.6 80
112.112 6104.3 32
126.0911 3518.9 18
126.1278 4455.9 23
128.1069 6128.9 32
136.1122 2180.5 11
138.0913 2384.6 12
138.1276 18135.8 96
152.1074 1982.9 10
154.1224 23225.6 124
161.1199 2591.8 13
162.1275 16201.7 86
163.1353 3941.5 21
164.1432 4603.8 24
178.1225 3076.2 16
182.1174 2203 11
188.1434 4463.6 23
189.1509 2561.9 13
190.1224 3159.4 16
192.1388 2162.3 11
193.1467 2279.9 12
208.1696 2889.1 15
374.2436 1691.7 9
402.2421 3973 21
410.2696 3001.6 16
420.2522 17963.6 96
438.2632 32080.8 171
456.2735 91064.9 486
474.2841 109387.9 584
492.2946 72415.3 387
520.3043 5607.2 29
538.316 12196.4 65
539.3208 3414 18
556.3265 35007.2 187
574.337 76589.7 409
592.3475 186820.4 999
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