ACCESSION: MSBNK-NaToxAq-NA003623
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 105%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 9.733 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$SPLASH: splash10-0a6r-3900000000-bcc69725128171ff5b87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.38
  79.0544 C6H7+ 1 79.0542 1.78
  91.0542 C7H7+ 1 91.0542 -0.37
  95.0491 C6H7O+ 1 95.0491 -0.72
  103.0539 C8H7+ 1 103.0542 -2.7
  105.0335 C7H5O+ 1 105.0335 -0.3
  106.0646 C7H8N+ 1 106.0651 -4.66
  108.0808 C7H10N+ 1 108.0808 0.45
  115.0541 C9H7+ 1 115.0542 -1.02
  116.0624 C9H8+ 1 116.0621 3.01
  117.0576 C8H7N+ 1 117.0573 2.17
  117.07 C9H9+ 1 117.0699 0.84
  118.0652 C8H8N+ 1 118.0651 0.81
  121.0883 C8H11N+ 1 121.0886 -2.4
  128.0621 C10H8+ 1 128.0621 0.54
  129.0697 C10H9+ 1 129.0699 -1.47
  130.0654 C9H8N+ 1 130.0651 1.97
  133.0285 C8H5O2+ 1 133.0284 0.44
  141.0698 C11H9+ 1 141.0699 -0.49
  147.1045 C10H13N+ 1 147.1043 1.58
  148.1116 C10H14N+ 1 148.1121 -2.97
  152.062 C12H8+ 1 152.0621 -0.05
  153.0698 C12H9+ 1 153.0699 -0.45
  156.0802 C11H10N+ 1 156.0808 -3.57
  158.0966 C11H12N+ 1 158.0964 1.09
  160.1124 C11H14N+ 1 160.1121 2.31
  165.07 C13H9+ 1 165.0699 0.52
  166.0776 C13H10+ 1 166.0777 -0.5
  172.1122 C12H14N+ 1 172.1121 0.49
  178.0774 C14H10+ 1 178.0777 -1.63
  179.0857 C14H11+ 1 179.0855 0.85
  181.0648 C13H9O+ 1 181.0648 -0.13
  184.1122 C13H14N+ 1 184.1121 0.41
  189.0699 C15H9+ 2 189.0699 0.03
  190.0774 C15H10+ 2 190.0777 -1.74
  191.0854 C15H11+ 2 191.0855 -0.7
  202.0774 C16H10+ 2 202.0777 -1.26
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0385 26166.1 623
  79.0544 2078.6 49
  91.0542 6072 144
  95.0491 1900.7 45
  103.0539 1120.2 26
  105.0335 41898.4 999
  106.0646 1582.7 37
  108.0808 1338.1 31
  115.0541 3804.9 90
  116.0624 1098.3 26
  117.0576 1184.8 28
  117.07 2626 62
  118.0652 2109.4 50
  121.0883 1211.7 28
  128.0621 4139.6 98
  129.0697 2639.8 62
  130.0654 1339.5 31
  133.0285 932.6 22
  141.0698 2179.1 51
  147.1045 1634.9 38
  148.1116 1287.6 30
  152.062 3426.7 81
  153.0698 2392.9 57
  156.0802 1558.2 37
  158.0966 1190.9 28
  160.1124 1408 33
  165.07 6082.7 145
  166.0776 1332 31
  172.1122 1319.7 31
  178.0774 5353.8 127
  179.0857 1623.6 38
  181.0648 1312.6 31
  184.1122 1929.5 46
  189.0699 3321.3 79
  190.0774 1217.3 29
  191.0854 1714.3 40
  202.0774 2484.4 59
//