ACCESSION: MSBNK-NaToxAq-NA000539
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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: splash10-0uk9-0769000000-9ed47c5c0949aa1b1e86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.56
95.0728 C6H9N+ 1 95.073 -1.65
103.0543 C8H7+ 1 103.0542 0.75
106.0651 C7H8N+ 1 106.0651 -0.04
107.0857 C8H11+ 1 107.0855 1.97
108.0808 C7H10N+ 1 108.0808 -0.15
109.0649 C7H9O+ 1 109.0648 1.45
112.0757 C6H10NO+ 1 112.0757 0.1
117.0573 C8H7N+ 1 117.0573 0.19
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.08
120.0808 C8H10N+ 1 120.0808 -0.1
121.0886 C8H11N+ 1 121.0886 -0.27
122.0964 C8H12N+ 1 122.0964 -0.39
123.0439 C7H7O2+ 1 123.0441 -1.28
125.0963 C8H13O+ 1 125.0961 1.43
126.0907 C7H12NO+ 1 126.0913 -4.7
134.0964 C9H12N+ 1 134.0964 -0.14
135.0806 C9H11O+ 1 135.0804 0.91
136.0757 C8H10NO+ 1 136.0757 0.24
137.0834 C8H11NO+ 1 137.0835 -0.67
138.0913 C8H12NO+ 1 138.0913 -0.46
139.0752 C8H11O2+ 1 139.0754 -1.08
139.0995 C8H13NO+ 1 139.0992 2.38
140.1072 C8H14NO+ 1 140.107 1.49
148.1121 C10H14N+ 1 148.1121 0.23
152.107 C9H14NO+ 1 152.107 0.02
153.091 C9H13O2+ 1 153.091 0.24
154.0862 C8H12NO2+ 1 154.0863 -0.26
164.1068 C10H14NO+ 1 164.107 -1.01
165.0784 C9H11NO2+ 1 165.0784 -0.31
166.1226 C10H16NO+ 1 166.1226 -0.26
174.0908 C11H12NO+ 1 174.0913 -2.89
174.1278 C12H16N+ 1 174.1277 0.57
176.1071 C11H14NO+ 1 176.107 0.43
178.1226 C11H16NO+ 1 178.1226 -0.18
190.1224 C12H16NO+ 1 190.1226 -1.27
192.1384 C12H18NO+ 1 192.1383 0.57
200.1069 C13H14NO+ 1 200.107 -0.39
202.1226 C13H16NO+ 1 202.1226 -0.16
204.1023 C12H14NO2+ 1 204.1019 1.98
218.1176 C13H16NO2+ 1 218.1176 0.3
218.1539 C14H20NO+ 1 218.1539 -0.09
220.1332 C13H18NO2+ 1 220.1332 -0.11
228.1383 C15H18NO+ 1 228.1383 -0.01
232.1335 C14H18NO2+ 1 232.1332 1.41
234.1489 C14H20NO2+ 1 234.1489 0.17
235.1214 C13H17NO3+ 1 235.1203 4.62
236.1278 C13H18NO3+ 1 236.1281 -1.28
246.1488 C15H20NO2+ 1 246.1489 -0.1
247.1565 C15H21NO2+ 1 247.1567 -0.84
248.1644 C15H22NO2+ 1 248.1645 -0.52
254.1386 C13H20NO4+ 1 254.1387 -0.51
262.1439 C15H20NO3+ 1 262.1438 0.34
272.1649 C17H22NO2+ 1 272.1645 1.5
276.1597 C16H22NO3+ 1 276.1594 1
290.1751 C17H24NO3+ 1 290.1751 0.03
306.1713 C17H24NO4+ 1 306.17 4.14
307.1775 C17H25NO4+ 1 307.1778 -1.08
308.1857 C17H26NO4+ 1 308.1856 0.28
318.1703 C18H24NO4+ 1 318.17 0.97
320.1491 C17H22NO5+ 1 320.1492 -0.32
324.1806 C17H26NO5+ 1 324.1805 0.02
334.1649 C18H24NO5+ 1 334.1649 0.05
335.1718 C18H25NO5+ 1 335.1727 -2.9
352.1757 C18H26NO6+ 1 352.1755 0.65
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
94.0652 1646.7 2
95.0728 2808.2 4
103.0543 1698.9 2
106.0651 33808.9 50
107.0857 3327.6 4
108.0808 11961.3 17
109.0649 2975.1 4
112.0757 5713.8 8
117.0573 25027 37
118.0651 190378.6 285
119.073 74014.9 110
120.0808 122451.5 183
121.0886 56867.5 85
122.0964 22263.7 33
123.0439 3096.4 4
125.0963 5132.1 7
126.0907 1787.8 2
134.0964 2440.8 3
135.0806 1606.3 2
136.0757 39240.7 58
137.0834 12992 19
138.0913 26268.3 39
139.0752 2099.2 3
139.0995 2488.4 3
140.1072 1776.8 2
148.1121 2331.8 3
152.107 12946.6 19
153.091 10714.8 16
154.0862 27636.4 41
164.1068 2459.6 3
165.0784 8057.1 12
166.1226 2765.7 4
174.0908 3751.6 5
174.1278 4096.7 6
176.1071 9720.4 14
178.1226 15788.8 23
190.1224 3981 5
192.1384 7187.1 10
200.1069 1946.7 2
202.1226 25898.3 38
204.1023 2242.7 3
218.1176 17726.6 26
218.1539 36807.3 55
220.1332 231734.1 347
228.1383 3167.2 4
232.1335 3936.7 5
234.1489 2028 3
235.1214 1373.3 2
236.1278 9667.8 14
246.1488 145710.2 218
247.1565 3266.7 4
248.1644 58796.6 88
254.1386 71754 107
262.1439 7136.6 10
272.1649 1835.1 2
276.1597 3222.8 4
290.1751 15856.2 23
306.1713 2483.7 3
307.1775 3005.8 4
308.1857 4203.6 6
318.1703 3639 5
320.1491 5289.3 7
324.1806 187627.9 281
334.1649 34074.7 51
335.1718 1216.7 1
352.1757 666573.6 999
//
