ACCESSION: MSBNK-NaToxAq-NA003146
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 70%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 4.638 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1753
MS$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$SPLASH: splash10-00rf-4900000000-fe0100a98dc389ca934f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3.21
67.0542 C5H7+ 1 67.0542 -0.17
68.0492 C4H6N+ 1 68.0495 -3.82
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 0.12
81.0572 C5H7N+ 1 81.0573 -0.67
81.0699 C6H9+ 1 81.0699 0.24
82.0653 C5H8N+ 1 82.0651 2.37
83.0491 C5H7O+ 1 83.0491 -0.21
84.0444 C4H6NO+ 1 84.0444 0.42
91.0542 C7H7+ 1 91.0542 -0.13
92.0498 C6H6N+ 1 92.0495 3.95
93.0573 C6H7N+ 1 93.0573 0.28
94.0651 C6H8N+ 1 94.0651 0.01
95.073 C6H9N+ 1 95.073 0
96.0448 C5H6NO+ 1 96.0444 3.97
96.081 C6H10N+ 1 96.0808 1.82
98.0601 C5H8NO+ 1 98.06 0.32
106.0652 C7H8N+ 1 106.0651 0.31
107.0732 C7H9N+ 1 107.073 1.95
107.0856 C8H11+ 1 107.0855 0.43
108.0808 C7H10N+ 1 108.0808 -0.11
109.0647 C7H9O+ 1 109.0648 -0.47
109.0885 C7H11N+ 1 109.0886 -1.22
109.1013 C8H13+ 1 109.1012 0.78
110.0601 C6H8NO+ 1 110.06 0.4
111.0441 C6H7O2+ 1 111.0441 0.73
111.0679 C6H9NO+ 1 111.0679 -0.07
112.0757 C6H10NO+ 1 112.0757 0.48
117.0574 C8H7N+ 1 117.0573 0.49
118.0651 C8H8N+ 1 118.0651 0.18
119.0729 C8H9N+ 1 119.073 -0.07
120.0808 C8H10N+ 1 120.0808 0.01
121.0886 C8H11N+ 1 121.0886 0.08
122.0964 C8H12N+ 1 122.0964 -0.16
124.0757 C7H10NO+ 1 124.0757 0.35
125.0962 C8H13O+ 1 125.0961 0.58
126.0915 C7H12NO+ 1 126.0913 1.08
132.0809 C9H10N+ 1 132.0808 0.9
134.0965 C9H12N+ 1 134.0964 0.55
136.0757 C8H10NO+ 1 136.0757 0.04
137.0835 C8H11NO+ 1 137.0835 0.15
138.0913 C8H12NO+ 1 138.0913 -0.07
141.0911 C8H13O2+ 1 141.091 0.81
146.0962 C10H12N+ 1 146.0964 -1.25
152.1071 C9H14NO+ 1 152.107 0.62
153.091 C9H13O2+ 1 153.091 -0.05
154.0862 C8H12NO2+ 1 154.0863 -0.44
167.106 C10H15O2+ 1 167.1067 -3.67
174.0918 C11H12NO+ 1 174.0913 2.76
192.1379 C12H18NO+ 1 192.1383 -1.95
202.1224 C13H16NO+ 1 202.1226 -1.26
211.1328 C12H19O3+ 1 211.1329 -0.22
218.1171 C13H16NO2+ 1 218.1176 -1.88
220.1331 C13H18NO2+ 1 220.1332 -0.48
324.1808 C17H26NO5+ 1 324.1805 0.8
352.1759 C18H26NO6+ 1 352.1755 1.24
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0541 1592 14
67.0542 3180.4 28
68.0492 1914.1 17
79.0543 12827.5 115
80.0495 10259.7 92
81.0572 2032.6 18
81.0699 27196.9 244
82.0653 3192.9 28
83.0491 4277.7 38
84.0444 3990.4 35
91.0542 5738.7 51
92.0498 1677.7 15
93.0573 48854.6 440
94.0651 85763.2 772
95.073 48121.5 433
96.0448 1149.5 10
96.081 2154.7 19
98.0601 5797.5 52
106.0652 29106.5 262
107.0732 1604.1 14
107.0856 4817.2 43
108.0808 17884.5 161
109.0647 4343.3 39
109.0885 2629.6 23
109.1013 1315.4 11
110.0601 2118.6 19
111.0441 4770.9 42
111.0679 4800.2 43
112.0757 5364.1 48
117.0574 1485.2 13
118.0651 71336.1 642
119.0729 58246.2 524
120.0808 110899.2 999
121.0886 10730.6 96
122.0964 8283.8 74
124.0757 3343.6 30
125.0962 2653.1 23
126.0915 1452.7 13
132.0809 2036.6 18
134.0965 2421.6 21
136.0757 69739.4 628
137.0835 4305.7 38
138.0913 31289.6 281
141.0911 2442.4 22
146.0962 1214.2 10
152.1071 5447.6 49
153.091 6842.5 61
154.0862 9678.4 87
167.106 1434 12
174.0918 1637.2 14
192.1379 1754.9 15
202.1224 2347.3 21
211.1328 5959.4 53
218.1171 2531.7 22
220.1331 3055.9 27
324.1808 2229.7 20
352.1759 3015.3 27
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