ACCESSION: MSBNK-NaToxAq-NA002765
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 2280
CH$NAME: Senecivernine N-oxide
CH$NAME: CID 14313723
CH$NAME: 7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
CH$LINK: PUBCHEM
CID:14313723
CH$LINK: INCHIKEY
GDDNFNQRHNCJAZ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 4.712 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1754
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
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$SPLASH: splash10-0udi-0209000000-185bb594d450cae04066
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -1.2
93.0575 C6H7N+ 1 93.0573 1.61
94.0652 C6H8N+ 1 94.0651 0.78
95.073 C6H9N+ 1 95.073 1
106.0655 C7H8N+ 1 106.0651 3.63
108.0809 C7H10N+ 1 108.0808 1.52
112.0756 C6H10NO+ 1 112.0757 -0.69
118.0653 C8H8N+ 1 118.0651 1.1
119.0731 C8H9N+ 1 119.073 0.9
120.0809 C8H10N+ 1 120.0808 0.77
121.0887 C8H11N+ 1 121.0886 1.02
122.0966 C8H12N+ 1 122.0964 1.27
136.0758 C8H10NO+ 1 136.0757 0.76
137.0838 C8H11NO+ 1 137.0835 2.42
138.0915 C8H12NO+ 1 138.0913 0.96
153.0911 C9H13O2+ 1 153.091 0.87
154.0865 C8H12NO2+ 1 154.0863 1.37
218.1179 C13H16NO2+ 1 218.1176 1.54
220.1335 C13H18NO2+ 1 220.1332 1.25
246.1488 C15H20NO2+ 1 246.1489 -0.1
248.165 C15H22NO2+ 1 248.1645 1.88
324.181 C17H26NO5+ 1 324.1805 1.33
352.1758 C18H26NO6+ 1 352.1755 0.99
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
81.0698 1899.5 3
93.0575 1346.2 2
94.0652 4986.5 9
95.073 20868.6 41
106.0655 4200 8
108.0809 2037.5 4
112.0756 1322.7 2
118.0653 28335.4 56
119.0731 18578.7 36
120.0809 14371.7 28
121.0887 23840.6 47
122.0966 2292.6 4
136.0758 10925.6 21
137.0838 2100.2 4
138.0915 13958.1 27
153.0911 3203.9 6
154.0865 7939 15
218.1179 1396.5 2
220.1335 11633.6 23
246.1488 1995.9 3
248.165 5092.2 10
324.181 11968.1 23
352.1758 501746.6 999
//
