ACCESSION: MSBNK-NaToxAq-NA000537
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 126
CH$NAME: Senecionine N-oxide
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
CH$LINK: CAS
13354-33-1
CH$LINK: CHEBI
52070
CH$LINK: KEGG
C15612
CH$LINK: PUBCHEM
CID:5380876
CH$LINK: INCHIKEY
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
CH$LINK: CHEMSPIDER
21865984
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.177 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0874
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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-0uk9-0869000000-5f2444f2aa06d7f8b091
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0651 C6H8N+ 1 94.0651 -0.74
95.0729 C6H9N+ 1 95.073 -0.76
103.0542 C8H7+ 1 103.0542 -0.58
106.065 C7H8N+ 1 106.0651 -0.97
107.0852 C8H11+ 1 107.0855 -2.59
108.0807 C7H10N+ 1 108.0808 -0.78
109.0648 C7H9O+ 1 109.0648 -0.3
109.0884 C7H11N+ 1 109.0886 -2.24
112.0756 C6H10NO+ 1 112.0757 -1.19
117.0572 C8H7N+ 1 117.0573 -0.66
118.065 C8H8N+ 1 118.0651 -0.84
119.0728 C8H9N+ 1 119.073 -0.88
120.0807 C8H10N+ 1 120.0808 -0.99
121.0885 C8H11N+ 1 121.0886 -1.03
122.0963 C8H12N+ 1 122.0964 -1.02
123.0438 C7H7O2+ 1 123.0441 -2.08
125.0959 C8H13O+ 1 125.0961 -1.38
135.0804 C9H11O+ 1 135.0804 -0.45
136.0756 C8H10NO+ 1 136.0757 -0.99
137.0834 C8H11NO+ 1 137.0835 -1.11
138.0912 C8H12NO+ 1 138.0913 -0.79
139.0751 C8H11O2+ 1 139.0754 -1.74
139.0991 C8H13NO+ 1 139.0992 -0.8
140.1068 C8H14NO+ 1 140.107 -1.23
148.1119 C10H14N+ 1 148.1121 -0.9
152.1068 C9H14NO+ 1 152.107 -0.98
153.091 C9H13O2+ 1 153.091 -0.36
154.0861 C8H12NO2+ 1 154.0863 -0.95
164.1069 C10H14NO+ 1 164.107 -0.45
165.0783 C9H11NO2+ 1 165.0784 -0.58
166.1226 C10H16NO+ 1 166.1226 -0.26
174.0909 C11H12NO+ 1 174.0913 -2.54
174.1275 C12H16N+ 1 174.1277 -1.19
176.1069 C11H14NO+ 1 176.107 -0.78
178.1225 C11H16NO+ 1 178.1226 -0.7
190.1219 C12H16NO+ 1 190.1226 -3.68
192.1379 C12H18NO+ 1 192.1383 -1.82
200.1069 C13H14NO+ 1 200.107 -0.46
202.1224 C13H16NO+ 1 202.1226 -1.14
204.1017 C12H14NO2+ 1 204.1019 -0.94
211.1328 C12H19O3+ 1 211.1329 -0.45
218.1174 C13H16NO2+ 1 218.1176 -0.61
218.1537 C14H20NO+ 1 218.1539 -0.99
220.133 C13H18NO2+ 1 220.1332 -1.15
228.1381 C15H18NO+ 1 228.1383 -0.82
232.1333 C14H18NO2+ 1 232.1332 0.23
234.1487 C14H20NO2+ 1 234.1489 -0.49
235.1204 C13H17NO3+ 1 235.1203 0.34
236.1277 C13H18NO3+ 1 236.1281 -1.67
246.1486 C15H20NO2+ 1 246.1489 -0.97
247.1565 C15H21NO2+ 1 247.1567 -0.53
248.1642 C15H22NO2+ 1 248.1645 -1.14
254.1384 C13H20NO4+ 1 254.1387 -0.93
262.1434 C15H20NO3+ 1 262.1438 -1.41
272.1644 C17H22NO2+ 1 272.1645 -0.52
276.159 C16H22NO3+ 1 276.1594 -1.66
290.1748 C17H24NO3+ 1 290.1751 -0.91
306.1697 C17H24NO4+ 1 306.17 -1.04
307.1777 C17H25NO4+ 1 307.1778 -0.28
308.1854 C17H26NO4+ 1 308.1856 -0.91
318.1697 C18H24NO4+ 1 318.17 -0.76
320.1486 C17H22NO5+ 1 320.1492 -2.04
324.1803 C17H26NO5+ 1 324.1805 -0.64
334.1647 C18H24NO5+ 1 334.1649 -0.5
335.1727 C18H25NO5+ 1 335.1727 -0.07
352.1752 C18H26NO6+ 1 352.1755 -0.83
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
94.0651 1725.8 5
95.0729 1743.4 5
103.0542 951.3 2
106.065 21015.8 61
107.0852 1781.9 5
108.0807 5937.8 17
109.0648 1800.4 5
109.0884 902.9 2
112.0756 2893.3 8
117.0572 14672.7 42
118.065 118873.2 346
119.0728 47245.6 137
120.0807 72713 211
121.0885 38438.8 111
122.0963 11966.3 34
123.0438 761.5 2
125.0959 2537.1 7
135.0804 1396 4
136.0756 27934.3 81
137.0834 7833.7 22
138.0912 16123.8 46
139.0751 1230 3
139.0991 1895 5
140.1068 1461.6 4
148.1119 1328.6 3
152.1068 8020.9 23
153.091 5166.6 15
154.0861 16131.2 46
164.1069 1434.5 4
165.0783 4443.8 12
166.1226 1213.5 3
174.0909 1600.4 4
174.1275 2209.9 6
176.1069 4970.6 14
178.1225 7193.7 20
190.1219 1132.5 3
192.1379 3742.9 10
200.1069 816.8 2
202.1224 12733.9 37
204.1017 1169.7 3
211.1328 852.6 2
218.1174 11207.4 32
218.1537 21107.7 61
220.133 131253.9 382
228.1381 1795.9 5
232.1333 1814.2 5
234.1487 993.8 2
235.1204 830.4 2
236.1277 4511.6 13
246.1486 90583.8 263
247.1565 2271.4 6
248.1642 35362.2 102
254.1384 43824.2 127
262.1434 3149.7 9
272.1644 705.3 2
276.159 1621.8 4
290.1748 9022.4 26
306.1697 1921.5 5
307.1777 2087.4 6
308.1854 2345.4 6
318.1697 2344.1 6
320.1486 2871.6 8
324.1803 108829.1 316
334.1647 20420.4 59
335.1727 1310.3 3
352.1752 343104.8 999
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