ACCESSION: MSBNK-NaToxAq-NA002751
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-000i-0209000000-d2da5708c5b0d2243dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 1.15
93.0698 C7H9+ 1 93.0699 -1.04
94.0651 C6H8N+ 1 94.0651 -0.28
96.0809 C6H10N+ 1 96.0808 1.14
107.0855 C8H11+ 1 107.0855 -0.7
108.081 C7H10N+ 1 108.0808 2.09
109.0646 C7H9O+ 1 109.0648 -2.21
110.0965 C7H12N+ 1 110.0964 0.39
118.0651 C8H8N+ 1 118.0651 -0.06
120.0808 C8H10N+ 1 120.0808 0.58
122.0965 C8H12N+ 1 122.0964 0.52
138.0914 C8H12NO+ 1 138.0913 0.52
153.0912 C9H13O2+ 1 153.091 1.57
290.1761 C17H24NO3+ 1 290.1751 3.57
292.1905 C17H26NO3+ 1 292.1907 -0.61
308.1857 C17H26NO4+ 1 308.1856 0.36
336.1808 C18H26NO5+ 1 336.1805 0.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
81.07 2626.4 7
93.0698 3253.2 9
94.0651 5941.1 17
96.0809 3092.7 8
107.0855 1606.6 4
108.081 3036 8
109.0646 1650.5 4
110.0965 1359.4 3
118.0651 1473.7 4
120.0808 46628.5 134
122.0965 7759.6 22
138.0914 32212.1 93
153.0912 4178.9 12
290.1761 3616.1 10
292.1905 1578.5 4
308.1857 38779.3 112
336.1808 345636.2 999
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