ACCESSION: MSBNK-NaToxAq-NA002767
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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 2280
CH$NAME: Senecivernine N-oxide
CH$NAME: CID 14313723
CH$NAME: 7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
CH$LINK: PUBCHEM
CID:14313723
CH$LINK: INCHIKEY
GDDNFNQRHNCJAZ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 4.712 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$SPLASH: splash10-0v4i-2905000000-54cb40b9dd730b81ea81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.43
79.0542 C6H7+ 1 79.0542 -0.07
80.0495 C5H6N+ 1 80.0495 0.25
81.07 C6H9+ 1 81.0699 0.96
82.0655 C5H8N+ 1 82.0651 4.32
84.0444 C4H6NO+ 1 84.0444 0.49
91.0542 C7H7+ 1 91.0542 -0.19
93.0574 C6H7N+ 1 93.0573 0.63
94.0652 C6H8N+ 1 94.0651 0.29
95.073 C6H9N+ 1 95.073 0.35
106.0651 C7H8N+ 1 106.0651 0.18
107.0855 C8H11+ 1 107.0855 -0.35
108.0808 C7H10N+ 1 108.0808 0.11
109.0649 C7H9O+ 1 109.0648 1.36
109.0887 C7H11N+ 1 109.0886 1.23
109.1015 C8H13+ 1 109.1012 2.95
110.0726 C7H10O+ 1 110.0726 0.09
111.0442 C6H7O2+ 1 111.0441 1
111.0674 C6H9NO+ 1 111.0679 -4.55
112.0756 C6H10NO+ 1 112.0757 -0.42
118.0652 C8H8N+ 1 118.0651 0.33
119.073 C8H9N+ 1 119.073 0.58
120.0808 C8H10N+ 1 120.0808 0.52
121.0886 C8H11N+ 1 121.0886 0.33
122.0964 C8H12N+ 1 122.0964 0.08
136.0757 C8H10NO+ 1 136.0757 0.2
137.0836 C8H11NO+ 1 137.0835 0.97
138.0914 C8H12NO+ 1 138.0913 0.19
141.0911 C8H13O2+ 1 141.091 0.43
152.1069 C9H14NO+ 1 152.107 -0.76
153.091 C9H13O2+ 1 153.091 -0.02
154.0864 C8H12NO2+ 1 154.0863 0.78
202.1227 C13H16NO+ 1 202.1226 0.29
211.1328 C12H19O3+ 1 211.1329 -0.45
218.1169 C13H16NO2+ 1 218.1176 -2.79
220.1333 C13H18NO2+ 1 220.1332 0.62
246.1488 C15H20NO2+ 1 246.1489 -0.22
248.1645 C15H22NO2+ 1 248.1645 0.1
290.1753 C17H24NO3+ 1 290.1751 0.94
324.1808 C17H26NO5+ 1 324.1805 0.67
352.1756 C18H26NO6+ 1 352.1755 0.47
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.0543 1234 6
79.0542 3132.1 16
80.0495 3091.3 15
81.07 13272.3 68
82.0655 1349.4 6
84.0444 1995.8 10
91.0542 3100.5 16
93.0574 11707.5 60
94.0652 16869.4 87
95.073 52462.3 271
106.0651 15889.7 82
107.0855 1519 7
108.0808 5922.3 30
109.0649 3370.3 17
109.0887 1986.1 10
109.1015 1212.1 6
110.0726 1766.9 9
111.0442 1493.1 7
111.0674 1364 7
112.0756 3785.2 19
118.0652 60136.8 310
119.073 50902.9 263
120.0808 53606.8 277
121.0886 35921.6 185
122.0964 7423.8 38
136.0757 37230 192
137.0836 6477 33
138.0914 38124.6 197
141.0911 1310.5 6
152.1069 4692.6 24
153.091 7603.8 39
154.0864 22142.3 114
202.1227 4242.7 21
211.1328 3454.3 17
218.1169 3497 18
220.1333 16274.5 84
246.1488 2779.8 14
248.1645 6588.2 34
290.1753 3213.8 16
324.1808 20504.6 105
352.1756 193246.6 999
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