ACCESSION: MSBNK-NaToxAq-NA000729
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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 166
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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.210 min
AC$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$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-00di-0972000000-21c73858c8906f4d78d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0651 C6H8N+ 1 94.0651 -0.65
95.0729 C6H9N+ 1 95.073 -0.36
106.0652 C7H8N+ 1 106.0651 0.4
107.0857 C8H11+ 1 107.0855 1.5
108.0808 C7H10N+ 1 108.0808 0.51
109.0649 C7H9O+ 1 109.0648 1.04
112.0757 C6H10NO+ 1 112.0757 -0.27
117.0574 C8H7N+ 1 117.0573 0.49
118.0652 C8H8N+ 1 118.0651 0.36
119.073 C8H9N+ 1 119.073 0.18
120.0808 C8H10N+ 1 120.0808 0.24
121.0886 C8H11N+ 1 121.0886 0.13
122.0964 C8H12N+ 1 122.0964 -0.04
125.0961 C8H13O+ 1 125.0961 -0.31
126.0913 C7H12NO+ 1 126.0913 -0.69
134.0965 C9H12N+ 1 134.0964 0.58
135.0807 C9H11O+ 1 135.0804 1.64
136.0758 C8H10NO+ 1 136.0757 0.51
137.0836 C8H11NO+ 1 137.0835 0.49
138.0913 C8H12NO+ 1 138.0913 0.04
139.099 C8H13NO+ 1 139.0992 -0.85
140.107 C8H14NO+ 1 140.107 0.12
148.1119 C10H14N+ 1 148.1121 -1.43
152.107 C9H14NO+ 1 152.107 -0.01
153.091 C9H13O2+ 1 153.091 0.11
154.0863 C8H12NO2+ 1 154.0863 0.31
160.1118 C11H14N+ 1 160.1121 -1.63
162.0906 C10H12NO+ 1 162.0913 -4.78
164.1075 C10H14NO+ 1 164.107 3.17
165.0785 C9H11NO2+ 1 165.0784 0.14
174.0913 C11H12NO+ 1 174.0913 -0.06
174.1278 C12H16N+ 1 174.1277 0.33
176.107 C11H14NO+ 1 176.107 0.27
178.1227 C11H16NO+ 1 178.1226 0.51
190.1223 C12H16NO+ 1 190.1226 -1.58
192.1384 C12H18NO+ 1 192.1383 0.66
200.1066 C13H14NO+ 1 200.107 -1.72
202.1227 C13H16NO+ 1 202.1226 0.48
204.1009 C12H14NO2+ 1 204.1019 -4.94
218.1176 C13H16NO2+ 1 218.1176 0.17
218.1539 C14H20NO+ 1 218.1539 -0.08
220.1332 C13H18NO2+ 1 220.1332 0.02
221.1361 C8H19N3O4+ 1 221.137 -4.01
228.138 C15H18NO+ 1 228.1383 -1.18
232.1332 C14H18NO2+ 1 232.1332 0.19
234.149 C14H20NO2+ 1 234.1489 0.52
236.128 C13H18NO3+ 1 236.1281 -0.49
246.1488 C15H20NO2+ 1 246.1489 -0.15
248.1644 C15H22NO2+ 1 248.1645 -0.44
254.1386 C13H20NO4+ 1 254.1387 -0.32
262.1432 C15H20NO3+ 1 262.1438 -2.24
262.1795 C16H24NO2+ 1 262.1802 -2.62
276.1591 C16H22NO3+ 1 276.1594 -1.2
290.1752 C17H24NO3+ 1 290.1751 0.42
306.1703 C17H24NO4+ 1 306.17 1.03
307.1779 C17H25NO4+ 1 307.1778 0.3
308.1855 C17H26NO4+ 1 308.1856 -0.52
318.17 C18H24NO4+ 1 318.17 -0.03
320.1483 C17H22NO5+ 1 320.1492 -3.11
324.1807 C17H26NO5+ 1 324.1805 0.4
334.1652 C18H24NO5+ 1 334.1649 0.95
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
94.0651 2935.2 13
95.0729 2575.6 11
106.0652 35872.5 165
107.0857 1730.8 7
108.0808 14518.6 66
109.0649 1910.8 8
112.0757 6556.9 30
117.0574 24273 111
118.0652 184166 847
119.073 74972.1 344
120.0808 123423.6 567
121.0886 55483.3 255
122.0964 23595.5 108
125.0961 3143.2 14
126.0913 1555 7
134.0965 5123.4 23
135.0807 2123.1 9
136.0758 51624.7 237
137.0836 12685.9 58
138.0913 28195.2 129
139.099 3551.8 16
140.107 3330.7 15
148.1119 2413.9 11
152.107 17966.1 82
153.091 11969.8 55
154.0863 23172.9 106
160.1118 1303.5 5
162.0906 1992.4 9
164.1075 2146.1 9
165.0785 7273.6 33
174.0913 4030.7 18
174.1278 5502 25
176.107 9407 43
178.1227 17401.4 80
190.1223 3869.7 17
192.1384 7034.9 32
200.1066 1333.7 6
202.1227 26326.8 121
204.1009 1673.3 7
218.1176 19225.4 88
218.1539 39516.4 181
220.1332 217176.7 999
221.1361 4500.8 20
228.138 4837 22
232.1332 3341.5 15
234.149 1842.4 8
236.128 12168.2 55
246.1488 135236.1 622
248.1644 52826.9 243
254.1386 67810.6 311
262.1432 3539.4 16
262.1795 1375 6
276.1591 2512.7 11
290.1752 13217.9 60
306.1703 3240.5 14
307.1779 3407 15
308.1855 3582.3 16
318.17 3039.8 13
320.1483 5229.8 24
324.1807 190833.1 877
334.1652 31003.6 142
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