ACCESSION: MSBNK-NaToxAq-NA000727
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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-0972000000-439277bae089bb5f1ea1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 1.3
95.0729 C6H9N+ 1 95.073 -0.52
106.0651 C7H8N+ 1 106.0651 -0.18
107.0856 C8H11+ 1 107.0855 1.07
108.0808 C7H10N+ 1 108.0808 0.02
109.0648 C7H9O+ 1 109.0648 0.13
112.0756 C6H10NO+ 1 112.0757 -0.68
117.0573 C8H7N+ 1 117.0573 0.23
118.0651 C8H8N+ 1 118.0651 -0.09
119.0729 C8H9N+ 1 119.073 -0.14
120.0807 C8H10N+ 1 120.0808 -0.27
121.0885 C8H11N+ 1 121.0886 -0.5
122.0964 C8H12N+ 1 122.0964 -0.35
125.0959 C8H13O+ 1 125.0961 -1.23
126.0914 C7H12NO+ 1 126.0913 0.58
134.0962 C9H12N+ 1 134.0964 -1.69
135.0805 C9H11O+ 1 135.0804 0.62
136.0757 C8H10NO+ 1 136.0757 0.17
137.0835 C8H11NO+ 1 137.0835 -0.06
138.0913 C8H12NO+ 1 138.0913 -0.18
139.0992 C8H13NO+ 1 139.0992 0.58
140.1073 C8H14NO+ 1 140.107 2.19
148.1123 C10H14N+ 1 148.1121 1.66
152.107 C9H14NO+ 1 152.107 0.29
153.091 C9H13O2+ 1 153.091 -0.29
154.0862 C8H12NO2+ 1 154.0863 -0.38
160.1122 C11H14N+ 1 160.1121 0.66
162.0917 C10H12NO+ 1 162.0913 2.28
164.107 C10H14NO+ 1 164.107 0.2
165.0783 C9H11NO2+ 1 165.0784 -0.5
174.0913 C11H12NO+ 1 174.0913 -0.5
174.1278 C12H16N+ 1 174.1277 0.24
176.1069 C11H14NO+ 1 176.107 -0.51
178.1227 C11H16NO+ 1 178.1226 0.08
190.1227 C12H16NO+ 1 190.1226 0.51
192.1383 C12H18NO+ 1 192.1383 -0.13
200.107 C13H14NO+ 1 200.107 0.26
202.1226 C13H16NO+ 1 202.1226 -0.04
204.1014 C12H14NO2+ 1 204.1019 -2.47
218.1175 C13H16NO2+ 1 218.1176 -0.18
218.1539 C14H20NO+ 1 218.1539 -0.29
220.1331 C13H18NO2+ 1 220.1332 -0.33
221.1364 C8H19N3O4+ 1 221.137 -2.63
228.1382 C15H18NO+ 1 228.1383 -0.38
232.1334 C14H18NO2+ 1 232.1332 1.05
234.149 C14H20NO2+ 1 234.1489 0.58
236.1281 C13H18NO3+ 1 236.1281 -0.1
246.1487 C15H20NO2+ 1 246.1489 -0.46
248.1643 C15H22NO2+ 1 248.1645 -0.75
254.1385 C13H20NO4+ 1 254.1387 -0.8
262.1434 C15H20NO3+ 1 262.1438 -1.42
262.1804 C16H24NO2+ 1 262.1802 0.87
276.1595 C16H22NO3+ 1 276.1594 0.24
290.1748 C17H24NO3+ 1 290.1751 -0.84
306.1696 C17H24NO4+ 1 306.17 -1.36
307.1775 C17H25NO4+ 1 307.1778 -0.89
308.1858 C17H26NO4+ 1 308.1856 0.67
318.1703 C18H24NO4+ 1 318.17 1.12
320.1492 C17H22NO5+ 1 320.1492 -0.06
324.1806 C17H26NO5+ 1 324.1805 0.03
334.1649 C18H24NO5+ 1 334.1649 0.13
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
94.0652 2476.1 7
95.0729 3038.7 9
106.0651 44382.4 141
107.0856 2537 8
108.0808 16183.3 51
109.0648 3110.9 9
112.0756 8235.5 26
117.0573 37498 119
118.0651 262948.8 840
119.0729 101106.8 323
120.0807 168716.9 539
121.0885 78396.7 250
122.0964 34190.4 109
125.0959 5010.8 16
126.0914 2398 7
134.0962 4889.6 15
135.0805 4789.5 15
136.0757 72466 231
137.0835 14400.4 46
138.0913 38664.7 123
139.0992 3812.9 12
140.1073 3905.6 12
148.1123 3053.9 9
152.107 22422.7 71
153.091 18287.4 58
154.0862 38450.2 122
160.1122 2701.9 8
162.0917 3702.8 11
164.107 3068.2 9
165.0783 11468.8 36
174.0913 5074.5 16
174.1278 5893.2 18
176.1069 13808.1 44
178.1227 24796.9 79
190.1227 4235.8 13
192.1383 10549.4 33
200.107 2467.1 7
202.1226 41158.8 131
204.1014 2670 8
218.1175 27134.9 86
218.1539 48789.1 155
220.1331 312495.2 999
221.1364 7516.2 24
228.1382 5364.7 17
232.1334 4270.2 13
234.149 1603 5
236.1281 12431 39
246.1487 189691.2 606
248.1643 86545.9 276
254.1385 97950.8 313
262.1434 6453.6 20
262.1804 2281.3 7
276.1595 4595.5 14
290.1748 22172.9 70
306.1696 4362.2 13
307.1775 4438.2 14
308.1858 5767.6 18
318.1703 5686 18
320.1492 6116.4 19
324.1806 273848.4 875
334.1649 46761.8 149
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