ACCESSION: MSBNK-NaToxAq-NA002759
RECORD_TITLE: Seneciphylline N-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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 2279
CH$NAME: Seneciphylline N-oxide
CH$NAME: (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-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: C18H23NO6
CH$EXACT_MASS: 349.1525
CH$SMILES: C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
CH$IUPAC: InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
CH$LINK: CAS
38710-26-8
CH$LINK: CHEBI
136427
CH$LINK: PUBCHEM
CID:6442619
CH$LINK: INCHIKEY
COHUFMBRBUPZPA-HPHFTHPTSA-N
CH$LINK: CHEMSPIDER
29304933
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 2.971 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1596
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1598
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$SPLASH: splash10-0udi-0109000000-1d80fdecdf3fb35326c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.44
94.0651 C6H8N+ 1 94.0651 -0.52
95.0729 C6H9N+ 1 95.073 -0.21
106.0651 C7H8N+ 1 106.0651 -0.18
107.0492 C7H7O+ 1 107.0491 0.8
109.0648 C7H9O+ 1 109.0648 -0.32
112.0755 C6H10NO+ 1 112.0757 -1.3
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.2
120.0808 C8H10N+ 1 120.0808 0.2
121.0887 C8H11N+ 1 121.0886 1.09
122.0728 C8H10O+ 1 122.0726 1.75
122.0966 C8H12N+ 1 122.0964 1.45
136.0757 C8H10NO+ 1 136.0757 -0.25
137.0835 C8H11NO+ 1 137.0835 -0.03
138.0914 C8H12NO+ 1 138.0913 0.19
139.0991 C8H13NO+ 1 139.0992 -0.47
151.0755 C9H11O2+ 1 151.0754 1.1
154.0863 C8H12NO2+ 1 154.0863 0.18
167.0706 C9H11O3+ 1 167.0703 2.25
246.1487 C15H20NO2+ 1 246.1489 -0.72
322.1642 C17H24NO5+ 1 322.1649 -2.18
350.1599 C18H24NO6+ 1 350.1598 0.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
80.0495 1228 1
94.0651 4073 6
95.0729 11367.4 17
106.0651 2370.8 3
107.0492 2234.9 3
109.0648 1266 1
112.0755 1116.4 1
118.0651 20622.1 32
119.073 17500.9 27
120.0808 20494.7 32
121.0887 6172.8 9
122.0728 1533 2
122.0966 2181.5 3
136.0757 9251.8 14
137.0835 2153.2 3
138.0914 11342.4 17
139.0991 1942.6 3
151.0755 2847.4 4
154.0863 9861.6 15
167.0706 1307.7 2
246.1487 4196.1 6
322.1642 7368.7 11
350.1599 637169.1 999
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