ACCESSION: MSBNK-NaToxAq-NA002753
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-000i-2907000000-771d3916c1aadfbdee20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.93
79.0542 C6H7+ 1 79.0542 -0.36
80.0496 C5H6N+ 1 80.0495 1.21
81.0699 C6H9+ 1 81.0699 -0.17
91.0542 C7H7+ 1 91.0542 -0.27
93.0698 C7H9+ 1 93.0699 -0.3
94.0651 C6H8N+ 1 94.0651 -0.12
96.0807 C6H10N+ 1 96.0808 -0.37
103.0542 C8H7+ 1 103.0542 -0.67
107.0856 C8H11+ 1 107.0855 0.65
108.0807 C7H10N+ 1 108.0808 -0.59
109.0647 C7H9O+ 1 109.0648 -0.53
109.1011 C8H13+ 1 109.1012 -0.47
110.0963 C7H12N+ 1 110.0964 -1.55
111.0438 C6H7O2+ 1 111.0441 -1.96
118.065 C8H8N+ 1 118.0651 -0.84
120.0807 C8H10N+ 1 120.0808 -0.43
121.0886 C8H11N+ 1 121.0886 -0.24
122.0963 C8H12N+ 1 122.0964 -0.98
125.096 C8H13O+ 1 125.0961 -0.42
138.0913 C8H12NO+ 1 138.0913 -0.36
140.1069 C8H14NO+ 1 140.107 -0.8
153.091 C9H13O2+ 1 153.091 0.08
220.1332 C13H18NO2+ 1 220.1332 0.07
290.1745 C17H24NO3+ 1 290.1751 -2.11
308.1855 C17H26NO4+ 1 308.1856 -0.53
336.1806 C18H26NO5+ 1 336.1805 0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
67.0542 3432.1 25
79.0542 4699.8 35
80.0496 4849.1 36
81.0699 12375.4 93
91.0542 4701.8 35
93.0698 10102.9 76
94.0651 15267.7 115
96.0807 9630.5 72
103.0542 3744.4 28
107.0856 5891.7 44
108.0807 9261.3 69
109.0647 3537.8 26
109.1011 2247.8 16
110.0963 5002.3 37
111.0438 2832.2 21
118.065 4129.9 31
120.0807 81016.2 611
121.0886 4715.1 35
122.0963 15573.3 117
125.096 4375.8 33
138.0913 70370 531
140.1069 2707.7 20
153.091 9696.2 73
220.1332 6583 49
290.1745 2993.2 22
308.1855 48394.1 365
336.1806 132338.6 999
//
