ACCESSION: MSBNK-NaToxAq-NA002766
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.712 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 352.1754
MS$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$SPLASH: splash10-0udi-1609000000-e441f1ab2d126164476a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.9
80.0494 C5H6N+ 1 80.0495 -0.51
81.0699 C6H9+ 1 81.0699 0.21
93.0574 C6H7N+ 1 93.0573 1.04
94.0651 C6H8N+ 1 94.0651 -0.44
95.073 C6H9N+ 1 95.073 0.27
106.0651 C7H8N+ 1 106.0651 -0.69
107.0859 C8H11+ 1 107.0855 3.15
108.0807 C7H10N+ 1 108.0808 -0.88
109.065 C7H9O+ 1 109.0648 1.98
110.0726 C7H10O+ 1 110.0726 -0.39
112.0758 C6H10NO+ 1 112.0757 0.88
118.0652 C8H8N+ 1 118.0651 0.26
119.073 C8H9N+ 1 119.073 0.14
120.0808 C8H10N+ 1 120.0808 0.01
121.0886 C8H11N+ 1 121.0886 0.39
122.0964 C8H12N+ 1 122.0964 -0.17
125.0965 C8H13O+ 1 125.0961 3.18
136.0757 C8H10NO+ 1 136.0757 0.2
137.0836 C8H11NO+ 1 137.0835 0.64
138.0914 C8H12NO+ 1 138.0913 0.19
152.1071 C9H14NO+ 1 152.107 0.55
153.0911 C9H13O2+ 1 153.091 0.47
154.0863 C8H12NO2+ 1 154.0863 0.48
192.1381 C12H18NO+ 1 192.1383 -1.23
202.1235 C13H16NO+ 1 202.1226 4.06
211.133 C12H19O3+ 1 211.1329 0.49
218.1182 C13H16NO2+ 1 218.1176 3.15
218.1537 C14H20NO+ 1 218.1539 -1.23
220.1332 C13H18NO2+ 1 220.1332 0.14
246.1492 C15H20NO2+ 1 246.1489 1.27
248.1643 C15H22NO2+ 1 248.1645 -0.7
290.1758 C17H24NO3+ 1 290.1751 2.52
324.1807 C17H26NO5+ 1 324.1805 0.39
352.1756 C18H26NO6+ 1 352.1755 0.29
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
79.0543 1980.7 5
80.0494 1318.7 3
81.0699 5538.8 16
93.0574 5271.7 15
94.0651 10497.9 30
95.073 37632.1 110
106.0651 10856.2 31
107.0859 1809.9 5
108.0807 5327.2 15
109.065 1790.8 5
110.0726 2354.9 6
112.0758 2594.1 7
118.0652 45455.3 133
119.073 34719.5 102
120.0808 29642.4 87
121.0886 33509.9 98
122.0964 6850.5 20
125.0965 1272.5 3
136.0757 23593.5 69
137.0836 4039 11
138.0914 26221.5 77
152.1071 2697.1 7
153.0911 5693.4 16
154.0863 17276.8 50
192.1381 1223.7 3
202.1235 1712.2 5
211.133 1990.4 5
218.1182 2131.6 6
218.1537 1741.2 5
220.1332 16424.8 48
246.1492 2444.8 7
248.1643 9135.8 26
290.1758 2049.1 6
324.1807 16368.8 48
352.1756 339926.1 999
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