ACCESSION: MSBNK-NaToxAq-NA003131
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 70%; 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 2276

CH$NAME: Senecivernine
CH$NAME: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.1733
CH$SMILES: C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
CH$LINK: CAS 72755-25-0
CH$LINK: CHEBI 9109
CH$LINK: KEGG C10393
CH$LINK: PUBCHEM CID:442764
CH$LINK: INCHIKEY FLUOSFVUPTUYEX-QHOAOGIMSA-N
CH$LINK: CHEMSPIDER 391104
CH$LINK: COMPTOX DTXSID20993566

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 3.393 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1805
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$SPLASH: splash10-00du-6900000000-ee40b7c4468d7f322e97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.92
  67.0542 C5H7+ 1 67.0542 0.17
  68.0495 C4H6N+ 1 68.0495 0.55
  70.0652 C4H8N+ 1 70.0651 1.75
  77.0388 C6H5+ 1 77.0386 2.25
  79.0543 C6H7+ 1 79.0542 0.5
  80.0495 C5H6N+ 1 80.0495 0.5
  81.0574 C5H7N+ 1 81.0573 1.12
  81.0699 C6H9+ 1 81.0699 0.71
  82.0652 C5H8N+ 1 82.0651 0.69
  83.0492 C5H7O+ 1 83.0491 1.17
  91.0543 C7H7+ 1 91.0542 1.21
  92.0496 C6H6N+ 1 92.0495 1.05
  93.0574 C6H7N+ 1 93.0573 1.34
  93.0699 C7H9+ 1 93.0699 0.66
  94.0652 C6H8N+ 1 94.0651 0.41
  95.0729 C6H9N+ 1 95.073 -0.49
  95.0857 C7H11+ 1 95.0855 1.65
  96.0809 C6H10N+ 1 96.0808 0.86
  103.0543 C8H7+ 1 103.0542 0.42
  105.0573 C7H7N+ 1 105.0573 -0.42
  105.0701 C8H9+ 1 105.0699 1.88
  106.0652 C7H8N+ 1 106.0651 0.74
  107.0729 C7H9N+ 1 107.073 -0.54
  107.0856 C8H11+ 1 107.0855 0.64
  108.0809 C7H10N+ 1 108.0808 0.74
  109.0649 C7H9O+ 1 109.0648 1.42
  109.0887 C7H11N+ 1 109.0886 0.81
  109.1012 C8H13+ 1 109.1012 0.08
  110.06 C6H8NO+ 1 110.06 -0.15
  110.0964 C7H12N+ 1 110.0964 0.19
  111.0441 C6H7O2+ 1 111.0441 0.67
  111.0678 C6H9NO+ 1 111.0679 -0.9
  118.0652 C8H8N+ 1 118.0651 1.02
  119.073 C8H9N+ 1 119.073 0.19
  120.0809 C8H10N+ 1 120.0808 0.77
  121.065 C8H9O+ 1 121.0648 2.02
  121.0887 C8H11N+ 1 121.0886 1.15
  122.0964 C8H12N+ 1 122.0964 -0.16
  125.0961 C8H13O+ 1 125.0961 -0.03
  135.0802 C9H11O+ 1 135.0804 -1.45
  136.0758 C8H10NO+ 1 136.0757 0.6
  137.0837 C8H11NO+ 1 137.0835 1.38
  138.0914 C8H12NO+ 1 138.0913 0.7
  140.1071 C8H14NO+ 1 140.107 1.11
  153.091 C9H13O2+ 1 153.091 -0.05
  154.0865 C8H12NO2+ 1 154.0863 1.64
  220.1335 C13H18NO2+ 1 220.1332 1.32
  238.1435 C13H20NO3+ 1 238.1438 -0.99
  290.174 C17H24NO3+ 1 290.1751 -3.54
  308.1858 C17H26NO4+ 1 308.1856 0.69
  336.1811 C18H26NO5+ 1 336.1805 1.77
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0542 1580.2 21
  67.0542 12050 163
  68.0495 6195 84
  70.0652 1124.7 15
  77.0388 2866.4 38
  79.0543 14689.5 199
  80.0495 12067.5 163
  81.0574 3122.1 42
  81.0699 28068.8 380
  82.0652 7283.6 98
  83.0492 3902.6 52
  91.0543 12163.5 165
  92.0496 1613.3 21
  93.0574 1128.9 15
  93.0699 16147.5 219
  94.0652 33003.6 447
  95.0729 2252.1 30
  95.0857 1961.8 26
  96.0809 19425.3 263
  103.0543 6932.2 94
  105.0573 1159.3 15
  105.0701 3030.9 41
  106.0652 3344.8 45
  107.0729 2267.8 30
  107.0856 8908.1 120
  108.0809 21034.9 285
  109.0649 3959.7 53
  109.0887 4544.2 61
  109.1012 3260.9 44
  110.06 1813.3 24
  110.0964 8250.4 111
  111.0441 8400.2 113
  111.0678 1354.2 18
  118.0652 6507.8 88
  119.073 1411.3 19
  120.0809 73626.1 999
  121.065 1297.6 17
  121.0887 4761.3 64
  122.0964 10865.3 147
  125.0961 3011.4 40
  135.0802 1901.2 25
  136.0758 3722 50
  137.0837 1282.9 17
  138.0914 57387.8 778
  140.1071 1275.9 17
  153.091 7433.9 100
  154.0865 3558.2 48
  220.1335 6139 83
  238.1435 1193 16
  290.174 1127.6 15
  308.1858 13700 185
  336.1811 10582.1 143
//