ACCESSION: MSBNK-NaToxAq-NA003145
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-01bl-4900000000-fee7da924980e24fe47c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.05
67.0542 C5H7+ 1 67.0542 -0.63
68.0495 C4H6N+ 1 68.0495 -0.34
79.0542 C6H7+ 1 79.0542 -0.17
80.0495 C5H6N+ 1 80.0495 0.31
81.0575 C5H7N+ 1 81.0573 3
81.0699 C6H9+ 1 81.0699 0.14
82.0651 C5H8N+ 1 82.0651 0.04
83.0491 C5H7O+ 1 83.0491 -0.57
84.0443 C4H6NO+ 1 84.0444 -0.58
91.0543 C7H7+ 1 91.0542 0.54
92.0496 C6H6N+ 1 92.0495 1.63
93.0573 C6H7N+ 1 93.0573 0.36
94.0651 C6H8N+ 1 94.0651 0.09
95.073 C6H9N+ 1 95.073 0
96.0807 C6H10N+ 1 96.0808 -1.04
98.0601 C5H8NO+ 1 98.06 0.78
106.0652 C7H8N+ 1 106.0651 0.31
107.0729 C7H9N+ 1 107.073 -0.9
107.0855 C8H11+ 1 107.0855 0.14
108.0808 C7H10N+ 1 108.0808 0.18
109.0649 C7H9O+ 1 109.0648 0.93
109.0884 C7H11N+ 1 109.0886 -1.78
109.1012 C8H13+ 1 109.1012 0.43
110.0601 C6H8NO+ 1 110.06 0.54
111.0441 C6H7O2+ 1 111.0441 0.12
111.068 C6H9NO+ 1 111.0679 1.23
112.0757 C6H10NO+ 1 112.0757 -0.13
117.0576 C8H7N+ 1 117.0573 2.19
118.0652 C8H8N+ 1 118.0651 0.24
119.073 C8H9N+ 1 119.073 0.32
120.0808 C8H10N+ 1 120.0808 0.14
121.0886 C8H11N+ 1 121.0886 0.08
122.0964 C8H12N+ 1 122.0964 -0.35
124.0758 C7H10NO+ 1 124.0757 0.78
125.0963 C8H13O+ 1 125.0961 1.55
126.091 C7H12NO+ 1 126.0913 -2.73
132.081 C9H10N+ 1 132.0808 1.6
134.096 C9H12N+ 1 134.0964 -3.32
135.0804 C9H11O+ 1 135.0804 -0.54
136.0757 C8H10NO+ 1 136.0757 0.15
137.0596 C8H9O2+ 1 137.0597 -0.81
137.0835 C8H11NO+ 1 137.0835 -0.18
138.0913 C8H12NO+ 1 138.0913 0.04
141.0909 C8H13O2+ 1 141.091 -0.59
146.0959 C10H12N+ 1 146.0964 -3.65
148.1119 C10H14N+ 1 148.1121 -0.94
152.1068 C9H14NO+ 1 152.107 -0.99
153.091 C9H13O2+ 1 153.091 -0.05
154.0862 C8H12NO2+ 1 154.0863 -0.24
167.1066 C10H15O2+ 1 167.1067 -0.38
174.0906 C11H12NO+ 1 174.0913 -3.99
202.1223 C13H16NO+ 1 202.1226 -1.71
211.1328 C12H19O3+ 1 211.1329 -0.51
218.1173 C13H16NO2+ 1 218.1176 -1.32
220.1334 C13H18NO2+ 1 220.1332 0.76
236.1284 C13H18NO3+ 1 236.1281 0.99
246.1494 C15H20NO2+ 1 246.1489 2.09
248.1646 C15H22NO2+ 1 248.1645 0.43
290.1749 C17H24NO3+ 1 290.1751 -0.6
324.1803 C17H26NO5+ 1 324.1805 -0.8
352.1754 C18H26NO6+ 1 352.1755 -0.15
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0542 1237 11
67.0542 3300.3 30
68.0495 2455.1 22
79.0542 10961.8 100
80.0495 6579.9 60
81.0575 2217.6 20
81.0699 27054.1 247
82.0651 3293.5 30
83.0491 4496.9 41
84.0443 2920.4 26
91.0543 4548.1 41
92.0496 1596.7 14
93.0573 47148.6 431
94.0651 75832.8 694
95.073 57140.6 523
96.0807 1562.6 14
98.0601 4198.6 38
106.0652 27144.7 248
107.0729 1653.7 15
107.0855 7221.2 66
108.0808 18346.4 168
109.0649 4858 44
109.0884 3483.8 31
109.1012 2933.6 26
110.0601 1896.4 17
111.0441 4961 45
111.068 3654.9 33
112.0757 7315.3 66
117.0576 1154.3 10
118.0652 72997.5 668
119.073 64831 593
120.0808 109081.3 999
121.0886 15230.2 139
122.0964 10172.2 93
124.0758 3098.4 28
125.0963 3470.2 31
126.091 1460.2 13
132.081 1546.3 14
134.096 2083 19
135.0804 1226.3 11
136.0757 75315.2 689
137.0596 1925.2 17
137.0835 6383.7 58
138.0913 47286.5 433
141.0909 2700.5 24
146.0959 1177.3 10
148.1119 2040.8 18
152.1068 6762.3 61
153.091 8706.4 79
154.0862 16758.3 153
167.1066 1135.7 10
174.0906 1869.6 17
202.1223 3388.3 31
211.1328 6825.2 62
218.1173 3998.9 36
220.1334 5429.9 49
236.1284 1933.4 17
246.1494 1545.5 14
248.1646 2075.6 19
290.1749 2199.4 20
324.1803 6528.5 59
352.1754 15417.9 141
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