ACCESSION: MSBNK-NaToxAq-NA003507
RECORD_TITLE: Seneciphylline N-oxide; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 2.982 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 350.1597
MS$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$SPLASH: splash10-0006-9700000000-d7bc98b8f8cfcb97a787
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.38
66.0463 C5H6+ 1 66.0464 -1.17
67.0416 C4H5N+ 1 67.0417 -0.2
67.0542 C5H7+ 1 67.0542 0.21
68.0495 C4H6N+ 1 68.0495 -0.31
77.0386 C6H5+ 1 77.0386 0.61
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.89
81.0573 C5H7N+ 1 81.0573 0.26
81.0699 C6H9+ 1 81.0699 0.7
82.0652 C5H8N+ 1 82.0651 0.57
91.0543 C7H7+ 1 91.0542 0.88
92.0495 C6H6N+ 1 92.0495 0.55
93.0574 C6H7N+ 1 93.0573 0.94
94.0652 C6H8N+ 1 94.0651 0.59
95.0492 C6H7O+ 1 95.0491 0.32
95.0731 C6H9N+ 1 95.073 1.71
95.0856 C7H11+ 1 95.0855 1.2
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0809 C6H10N+ 1 96.0808 1.22
98.0601 C5H8NO+ 1 98.06 0.37
103.0545 C8H7+ 1 103.0542 2.63
105.07 C8H9+ 1 105.0699 1.14
106.0652 C7H8N+ 1 106.0651 0.44
107.0493 C7H7O+ 1 107.0491 1.14
107.0732 C7H9N+ 1 107.073 2.09
108.0446 C6H6NO+ 1 108.0444 1.59
108.0808 C7H10N+ 1 108.0808 0.45
109.0648 C7H9O+ 1 109.0648 0.3
110.0601 C6H8NO+ 1 110.06 0.54
117.0574 C8H7N+ 1 117.0573 0.87
118.0652 C8H8N+ 1 118.0651 0.61
119.0731 C8H9N+ 1 119.073 0.87
120.0809 C8H10N+ 1 120.0808 0.69
122.0961 C8H12N+ 1 122.0964 -2.43
123.0808 C8H11O+ 1 123.0804 3.1
132.0803 C9H10N+ 1 132.0808 -3.82
136.0758 C8H10NO+ 1 136.0757 0.96
138.0916 C8H12NO+ 1 138.0913 1.72
144.0813 C10H10N+ 1 144.0808 3.76
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0386 1771.1 14
66.0463 2520.6 21
67.0416 3396.8 28
67.0542 7955.9 66
68.0495 1414.1 11
77.0386 3681.7 30
79.0543 11200.1 93
80.0495 34624.5 289
81.0573 2561.8 21
81.0699 5437.2 45
82.0652 2979.3 24
91.0543 13866 116
92.0495 8994.7 75
93.0574 43550.7 364
94.0652 119344.8 999
95.0492 1236.3 10
95.0731 4906.9 41
95.0856 1785.5 14
96.0443 1666.3 13
96.0809 1856.9 15
98.0601 1326.6 11
103.0545 2298.3 19
105.07 4892.3 40
106.0652 18510.8 154
107.0493 2502.2 20
107.0732 2285.2 19
108.0446 1072.4 8
108.0808 17747.8 148
109.0648 4411.9 36
110.0601 3411.3 28
117.0574 9552.1 79
118.0652 52020.1 435
119.0731 13332.6 111
120.0809 64337.2 538
122.0961 1418.1 11
123.0808 1037.9 8
132.0803 1279.6 10
136.0758 28394.9 237
138.0916 2569.2 21
144.0813 1484.5 12
//
