ACCESSION: MSBNK-NaToxAq-NA002760
RECORD_TITLE: Seneciphylline 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 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$SPLASH: splash10-0udi-0409000000-2e44103599973908ce4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0492 C4H6N+ 1 68.0495 -4.54
79.0542 C6H7+ 1 79.0542 -0.16
93.0572 C6H7N+ 1 93.0573 -1.42
94.0651 C6H8N+ 1 94.0651 -0.6
95.0729 C6H9N+ 1 95.073 -0.21
96.0806 C6H10N+ 1 96.0808 -1.72
98.06 C5H8NO+ 1 98.06 0.08
106.0651 C7H8N+ 1 106.0651 -0.18
107.0491 C7H7O+ 1 107.0491 -0.05
108.0808 C7H10N+ 1 108.0808 0.53
109.0648 C7H9O+ 1 109.0648 0.17
109.0887 C7H11N+ 1 109.0886 0.81
112.0757 C6H10NO+ 1 112.0757 0.2
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.01
120.0808 C8H10N+ 1 120.0808 -0.05
121.0886 C8H11N+ 1 121.0886 -0.11
122.0726 C8H10O+ 1 122.0726 0.06
122.0963 C8H12N+ 1 122.0964 -0.8
123.0804 C8H11O+ 1 123.0804 0
136.0757 C8H10NO+ 1 136.0757 -0.14
137.0836 C8H11NO+ 1 137.0835 0.64
138.0913 C8H12NO+ 1 138.0913 -0.03
139.0992 C8H13NO+ 1 139.0992 0.18
140.1064 C8H14NO+ 1 140.107 -3.96
150.0677 C9H10O2+ 1 150.0675 0.91
151.0753 C9H11O2+ 1 151.0754 -0.31
154.0862 C8H12NO2+ 1 154.0863 -0.41
167.0705 C9H11O3+ 1 167.0703 1.33
178.1229 C11H16NO+ 1 178.1226 1.57
218.1173 C13H16NO2+ 1 218.1176 -1.4
246.1488 C15H20NO2+ 1 246.1489 -0.16
274.1431 C16H20NO3+ 1 274.1438 -2.6
288.159 C17H22NO3+ 1 288.1594 -1.4
322.165 C17H24NO5+ 1 322.1649 0.19
350.1598 C18H24NO6+ 1 350.1598 0.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
68.0492 1060.2 2
79.0542 1285.4 2
93.0572 3725.3 7
94.0651 10566.2 21
95.0729 25097.4 50
96.0806 1149 2
98.06 1786.1 3
106.0651 4885.2 9
107.0491 5317.5 10
108.0808 4581.6 9
109.0648 2804.5 5
109.0887 2131.7 4
112.0757 3151.3 6
118.0651 37305.1 75
119.073 39202.5 78
120.0808 45270.8 91
121.0886 14087.4 28
122.0726 4530.8 9
122.0963 4906 9
123.0804 3951.5 7
136.0757 24350.4 49
137.0836 5503.4 11
138.0913 23770.7 47
139.0992 4137.4 8
140.1064 1136 2
150.0677 3038.5 6
151.0753 4910.1 9
154.0862 18409.8 37
167.0705 2741.3 5
178.1229 1559.4 3
218.1173 1788.2 3
246.1488 7797.8 15
274.1431 1897.7 3
288.159 3459.8 6
322.165 13302.5 26
350.1598 496296.9 999
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