ACCESSION: MSBNK-NaToxAq-NA002849
RECORD_TITLE: Senecionine 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 2301
CH$NAME: Senecionine N-oxide
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-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: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
CH$LINK: CAS
13354-33-1
CH$LINK: CHEBI
52070
CH$LINK: KEGG
C15612
CH$LINK: PUBCHEM
CID:5380876
CH$LINK: INCHIKEY
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
CH$LINK: CHEMSPIDER
21865984
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.458 min
AC$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-0109000000-c4f3d65ebff46275a89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.87
93.0572 C6H7N+ 1 93.0573 -0.6
94.065 C6H8N+ 1 94.0651 -1.49
95.0729 C6H9N+ 1 95.073 -0.13
106.0651 C7H8N+ 1 106.0651 -0.11
118.0651 C8H8N+ 1 118.0651 -0.13
119.073 C8H9N+ 1 119.073 0.07
120.0807 C8H10N+ 1 120.0808 -0.37
121.0886 C8H11N+ 1 121.0886 0.2
122.0966 C8H12N+ 1 122.0964 1.45
136.0754 C8H10NO+ 1 136.0757 -1.82
137.0834 C8H11NO+ 1 137.0835 -0.92
138.0914 C8H12NO+ 1 138.0913 0.08
153.0909 C9H13O2+ 1 153.091 -0.52
154.0862 C8H12NO2+ 1 154.0863 -0.31
220.1332 C13H18NO2+ 1 220.1332 -0.21
246.1488 C15H20NO2+ 1 246.1489 -0.1
248.1646 C15H22NO2+ 1 248.1645 0.22
324.181 C17H26NO5+ 1 324.1805 1.43
352.1754 C18H26NO6+ 1 352.1755 -0.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
81.0699 2011.6 2
93.0572 1467.1 2
94.065 2749.7 3
95.0729 7714.5 10
106.0651 1683.3 2
118.0651 22812.6 31
119.073 13785.4 19
120.0807 11972.8 16
121.0886 13238.5 18
122.0966 1693.5 2
136.0754 8838.6 12
137.0834 2929.7 4
138.0914 7382.8 10
153.0909 2124.3 2
154.0862 6776.7 9
220.1332 16095.9 22
246.1488 3812 5
248.1646 4903.1 6
324.181 5312.8 7
352.1754 723475.3 999
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