ACCESSION: MSBNK-NaToxAq-NA002752
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 50%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 3.466 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$SPLASH: splash10-000i-1509000000-e066ab82985d171f91d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.07
  79.0544 C6H7+ 1 79.0542 1.86
  80.0497 C5H6N+ 1 80.0495 2.25
  81.0698 C6H9+ 1 81.0699 -0.36
  91.054 C7H7+ 1 91.0542 -2.37
  93.0699 C7H9+ 1 93.0699 0.35
  94.0651 C6H8N+ 1 94.0651 -0.03
  96.0808 C6H10N+ 1 96.0808 0.5
  103.0542 C8H7+ 1 103.0542 -0.45
  107.0855 C8H11+ 1 107.0855 -0.56
  108.0808 C7H10N+ 1 108.0808 0.68
  109.0648 C7H9O+ 1 109.0648 -0.25
  109.1011 C8H13+ 1 109.1012 -0.82
  110.0964 C7H12N+ 1 110.0964 0.18
  111.0441 C6H7O2+ 1 111.0441 0.72
  118.0652 C8H8N+ 1 118.0651 0.52
  120.0808 C8H10N+ 1 120.0808 0.14
  121.0889 C8H11N+ 1 121.0886 2.16
  122.0965 C8H12N+ 1 122.0964 0.27
  125.0961 C8H13O+ 1 125.0961 0.31
  138.0914 C8H12NO+ 1 138.0913 0.3
  153.0911 C9H13O2+ 1 153.091 0.47
  220.1334 C13H18NO2+ 1 220.1332 0.69
  290.1746 C17H24NO3+ 1 290.1751 -1.48
  292.1901 C17H26NO3+ 1 292.1907 -2.18
  308.1857 C17H26NO4+ 1 308.1856 0.26
  336.1807 C18H26NO5+ 1 336.1805 0.39
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0541 1811.8 7
  79.0544 1647.2 7
  80.0497 2629.8 11
  81.0698 6294.9 27
  91.054 1671 7
  93.0699 6884 29
  94.0651 9740 41
  96.0808 5353.3 23
  103.0542 2847.9 12
  107.0855 3155.1 13
  108.0808 5204.4 22
  109.0648 2239.2 9
  109.1011 1315 5
  110.0964 2262.2 9
  111.0441 1160 4
  118.0652 1750.6 7
  120.0808 64815.8 278
  121.0889 2564.8 11
  122.0965 15505.9 66
  125.0961 1881.8 8
  138.0914 53110.8 228
  153.0911 7643.8 32
  220.1334 5472.5 23
  290.1746 4388.3 18
  292.1901 2648.8 11
  308.1857 47348.8 203
  336.1807 232514.7 999
//