ACCESSION: MSBNK-NaToxAq-NA002850
RECORD_TITLE: Senecionine 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.458 min
AC$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-0309000000-9b15ae38bd169e97d605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0491 C5H6N+ 1 80.0495 -4.51
81.07 C6H9+ 1 81.0699 1.15
93.0574 C6H7N+ 1 93.0573 1.12
94.0652 C6H8N+ 1 94.0651 0.7
95.073 C6H9N+ 1 95.073 0.11
106.0651 C7H8N+ 1 106.0651 -0.25
107.0857 C8H11+ 1 107.0855 2.01
108.0807 C7H10N+ 1 108.0808 -0.52
109.0648 C7H9O+ 1 109.0648 0.45
112.076 C6H10NO+ 1 112.0757 2.37
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.2
120.0808 C8H10N+ 1 120.0808 -0.05
121.0886 C8H11N+ 1 121.0886 0.2
122.0964 C8H12N+ 1 122.0964 -0.3
125.096 C8H13O+ 1 125.0961 -0.79
136.0756 C8H10NO+ 1 136.0757 -0.36
137.0834 C8H11NO+ 1 137.0835 -0.58
138.0914 C8H12NO+ 1 138.0913 0.52
139.0994 C8H13NO+ 1 139.0992 1.61
153.091 C9H13O2+ 1 153.091 -0.12
154.0864 C8H12NO2+ 1 154.0863 0.78
178.123 C11H16NO+ 1 178.1226 2
218.1175 C13H16NO2+ 1 218.1176 -0.42
218.1542 C14H20NO+ 1 218.1539 1.01
220.1332 C13H18NO2+ 1 220.1332 0.07
246.1488 C15H20NO2+ 1 246.1489 -0.16
248.1645 C15H22NO2+ 1 248.1645 0.1
254.1397 C13H20NO4+ 1 254.1387 4.12
324.1804 C17H26NO5+ 1 324.1805 -0.46
352.1754 C18H26NO6+ 1 352.1755 -0.05
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
80.0491 1474 2
81.07 5896 10
93.0574 3597.7 6
94.0652 6912 12
95.073 16524.9 28
106.0651 3362.5 5
107.0857 1490.2 2
108.0807 3953.7 6
109.0648 1658.1 2
112.076 1487.5 2
118.0651 44269.7 77
119.073 27730.5 48
120.0808 26821.1 46
121.0886 23663.9 41
122.0964 4256.2 7
125.096 2621.7 4
136.0756 24511.3 42
137.0834 6144.9 10
138.0914 17712.4 31
139.0994 1481.3 2
153.091 6805.8 11
154.0864 14628.2 25
178.123 2704.3 4
218.1175 1767.2 3
218.1542 1257.5 2
220.1332 32209.1 56
246.1488 9715.8 17
248.1645 7416.9 12
254.1397 2963.7 5
324.1804 10803.9 18
352.1754 570228.2 999
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