ACCESSION: MSBNK-NaToxAq-NA002963
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0abi-2810920000-c98cce6c106ae977067e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.19
  83.049 C5H7O+ 1 83.0491 -1.18
  98.0963 C6H12N+ 1 98.0964 -1.33
  109.0647 C7H9O+ 1 109.0648 -0.6
  110.0962 C7H12N+ 1 110.0964 -1.69
  112.1119 C7H14N+ 1 112.1121 -1.99
  124.1121 C8H14N+ 1 124.1121 0.39
  126.0912 C7H12NO+ 1 126.0913 -1.18
  126.1275 C8H16N+ 1 126.1277 -1.61
  128.1068 C7H14NO+ 1 128.107 -1.69
  136.112 C9H14N+ 1 136.1121 -0.31
  137.1195 C9H15N+ 1 137.1199 -2.65
  138.091 C8H12NO+ 1 138.0913 -2.57
  138.1275 C9H16N+ 1 138.1277 -1.31
  140.1069 C8H14NO+ 1 140.107 -0.59
  148.1118 C10H14N+ 1 148.1121 -2.14
  150.1277 C10H16N+ 1 150.1277 -0.4
  152.107 C9H14NO+ 1 152.107 -0.06
  154.1224 C9H16NO+ 1 154.1226 -1.36
  161.1198 C11H15N+ 1 161.1199 -0.46
  162.1275 C11H16N+ 1 162.1277 -1.12
  163.1351 C11H17N+ 1 163.1356 -2.99
  164.1067 C10H14NO+ 1 164.107 -1.9
  164.1431 C11H18N+ 1 164.1434 -1.48
  174.1275 C12H16N+ 1 174.1277 -1.1
  178.1225 C11H16NO+ 1 178.1226 -0.83
  182.1172 C10H16NO2+ 1 182.1176 -1.73
  188.1432 C13H18N+ 1 188.1434 -1.16
  189.1512 C13H19N+ 1 189.1512 -0.1
  190.1223 C12H16NO+ 1 190.1226 -1.65
  191.1303 C12H17NO+ 1 191.1305 -0.92
  192.138 C12H18NO+ 1 192.1383 -1.31
  193.1458 C12H19NO+ 1 193.1461 -1.38
  206.1177 C12H16NO2+ 1 206.1176 0.62
  206.1539 C13H20NO+ 1 206.1539 -0.16
  208.1693 C13H22NO+ 1 208.1696 -1.55
  255.1384 C17H19O2+ 1 255.138 1.81
  281.1622 C15H23NO4+ 1 281.1622 0.22
  294.1845 C20H24NO+ 1 294.1852 -2.53
  374.2467 C23H34O4+ 2 374.2452 4.03
  392.2583 C26H34NO2+ 1 392.2584 -0.18
  402.2425 C27H32NO2+ 1 402.2428 -0.65
  408.2519 C23H36O6+ 2 408.2506 3.04
  410.2693 C26H36NO3+ 1 410.269 0.69
  420.2528 C27H34NO3+ 1 420.2533 -1.27
  438.2632 C27H36NO4+ 2 438.2639 -1.45
  456.2737 C27H38NO5+ 2 456.2744 -1.69
  474.284 C24H42O9+ 2 474.2823 3.48
  492.2943 C27H42NO7+ 1 492.2956 -2.62
  520.3047 C32H42NO5+ 2 520.3057 -2.02
  521.3095 C29H45O8+ 1 521.3109 -2.62
  538.3155 C29H46O9+ 2 538.3136 3.52
  539.3201 C29H47O9+ 1 539.3215 -2.61
  556.3264 C32H46NO7+ 1 556.3269 -0.81
  574.337 C32H48NO8+ 1 574.3374 -0.74
  592.3482 C32H50NO9+ 1 592.348 0.27
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.054 36686.8 171
  83.049 91883.8 430
  98.0963 38251.3 179
  109.0647 7305 34
  110.0962 23815.2 111
  112.1119 7741.5 36
  124.1121 6069.3 28
  126.0912 7926.6 37
  126.1275 22821.1 106
  128.1068 10697.4 50
  136.112 5957.7 27
  137.1195 5841.6 27
  138.091 5911.6 27
  138.1275 73934.5 346
  140.1069 2476.3 11
  148.1118 5243.1 24
  150.1277 8823.1 41
  152.107 7270.2 34
  154.1224 43519.3 203
  161.1198 10822.6 50
  162.1275 61378 287
  163.1351 18778.5 87
  164.1067 9801.8 45
  164.1431 31874.5 149
  174.1275 14172.2 66
  178.1225 9299.5 43
  182.1172 4591.6 21
  188.1432 32140.4 150
  189.1512 5832.8 27
  190.1223 12918.1 60
  191.1303 6835.9 32
  192.138 13620.9 63
  193.1458 14508.2 67
  206.1177 2037.8 9
  206.1539 7601.9 35
  208.1693 36399.7 170
  255.1384 1915.9 8
  281.1622 8935.5 41
  294.1845 2563.7 12
  374.2467 1803.6 8
  392.2583 9167.3 42
  402.2425 10054.9 47
  408.2519 3592.7 16
  410.2693 5954.9 27
  420.2528 50319.8 235
  438.2632 100927.4 472
  456.2737 213221.8 999
  474.284 109657.2 513
  492.2943 29903.8 140
  520.3047 7213.7 33
  521.3095 2871.3 13
  538.3155 15289.2 71
  539.3201 5237.6 24
  556.3264 36738.8 172
  574.337 36582.4 171
  592.3482 25099.4 117
//