ACCESSION: MSBNK-NaToxAq-NA002874
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 35%; 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 2309

CH$NAME: Aconitin
CH$NAME: Aconitine
CH$NAME: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₄H₄₇NO₁₁
CH$EXACT_MASS: 645.3149
CH$SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
CH$LINK: CAS 302-27-2
CH$LINK: CHEBI 2430
CH$LINK: KEGG C06091
CH$LINK: PUBCHEM CID:245005
CH$LINK: INCHIKEY XFSBVAOIAHNAPC-XTHSEXKGSA-N
CH$LINK: CHEMSPIDER 214292
CH$LINK: COMPTOX DTXSID4046319

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 9.743 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 646.3222
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$SPLASH: splash10-000j-0101093000-4c02156d8a583b1fc231
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0334 C7H5O+ 1 105.0335 -0.86
  111.0804 C7H11O+ 1 111.0804 -0.38
  142.1226 C8H16NO+ 1 142.1226 -0.06
  152.1071 C9H14NO+ 1 152.107 0.55
  233.0959 C17H13O+ 2 233.0961 -0.94
  251.1063 C17H15O2+ 1 251.1067 -1.41
  259.0958 C15H15O4+ 1 259.0965 -2.59
  261.0919 C18H13O2+ 1 261.091 3.57
  265.1218 C18H17O2+ 1 265.1223 -1.85
  293.1162 C19H17O3+ 1 293.1172 -3.48
  350.1748 C22H24NO3+ 1 350.1751 -0.68
  355.1545 C21H23O5+ 1 355.154 1.36
  368.1852 C22H26NO4+ 1 368.1856 -1.1
  372.2159 C22H30NO4+ 2 372.2169 -2.69
  404.2422 C23H34NO5+ 2 404.2431 -2.44
  405.2448 C30H31N+ 1 405.2451 -0.69
  476.2451 C29H34NO5+ 1 476.2431 4.06
  490.2238 C29H32NO6+ 1 490.2224 2.73
  494.2531 C29H36NO6+ 2 494.2537 -1.31
  504.2384 C30H34NO6+ 1 504.2381 0.61
  522.0255 C31H8NO8+ 1 522.0244 1.97
  522.2475 C30H36NO7+ 2 522.2486 -2.24
  526.2794 C30H40NO7+ 2 526.2799 -1.01
  536.2636 C31H38NO7+ 2 536.2643 -1.19
  537.2672 C28H41O10+ 1 537.2694 -4.05
  554.2744 C31H40NO8+ 2 554.2748 -0.89
  555.2785 C28H43O11+ 1 555.28 -2.67
  568.2894 C32H42NO8+ 2 568.2905 -1.85
  586.3009 C32H44NO9+ 1 586.3011 -0.28
  596.2856 C33H42NO9+ 1 596.2854 0.38
  614.2958 C33H44NO10+ 1 614.296 -0.36
  646.3226 C34H48NO11+ 1 646.3222 0.58
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  105.0334 24541 156
  111.0804 2773.3 17
  142.1226 2387.1 15
  152.1071 1542.4 9
  233.0959 1620.5 10
  251.1063 1258.7 8
  259.0958 1248 7
  261.0919 1455 9
  265.1218 1714.9 10
  293.1162 2710.6 17
  350.1748 3559 22
  355.1545 1000 6
  368.1852 30993.5 197
  372.2159 1423.5 9
  404.2422 3949.9 25
  405.2448 1048.7 6
  476.2451 1548.8 9
  490.2238 1621.1 10
  494.2531 3942.4 25
  504.2384 4526.8 28
  522.0255 1339.2 8
  522.2475 5782.8 36
  526.2794 25511.1 162
  536.2636 12903.2 82
  537.2672 4754.6 30
  554.2744 29980.8 191
  555.2785 10658 67
  568.2894 1633.3 10
  586.3009 156638.2 999
  596.2856 4578.7 29
  614.2958 1652.3 10
  646.3226 90167.3 575
//