ACCESSION: MSBNK-NaToxAq-NA003147
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.638 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 2.14.1
PK$SPLASH: splash10-00rf-5900000000-092ba7c7b484db57e4f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.29
68.0495 C4H6N+ 1 68.0495 0.22
79.0543 C6H7+ 1 79.0542 0.89
80.0496 C5H6N+ 1 80.0495 0.98
81.0575 C5H7N+ 1 81.0573 2.53
81.0699 C6H9+ 1 81.0699 0.71
82.0651 C5H8N+ 1 82.0651 -0.33
83.0492 C5H7O+ 1 83.0491 0.53
84.0444 C4H6NO+ 1 84.0444 0.33
91.0542 C7H7+ 1 91.0542 0.12
92.0497 C6H6N+ 1 92.0495 2.54
93.0574 C6H7N+ 1 93.0573 0.69
94.0652 C6H8N+ 1 94.0651 0.49
95.073 C6H9N+ 1 95.073 0.24
96.0444 C5H6NO+ 1 96.0444 0.48
96.0809 C6H10N+ 1 96.0808 0.94
98.0603 C5H8NO+ 1 98.06 2.18
106.0652 C7H8N+ 1 106.0651 0.67
107.0732 C7H9N+ 1 107.073 2.74
107.0856 C8H11+ 1 107.0855 0.43
108.0808 C7H10N+ 1 108.0808 0.6
109.0648 C7H9O+ 1 109.0648 -0.12
109.0886 C7H11N+ 1 109.0886 0.18
109.1013 C8H13+ 1 109.1012 1.06
110.0598 C6H8NO+ 1 110.06 -1.95
111.0441 C6H7O2+ 1 111.0441 0.73
111.0679 C6H9NO+ 1 111.0679 0.2
112.0757 C6H10NO+ 1 112.0757 -0.13
117.0574 C8H7N+ 1 117.0573 0.49
118.0652 C8H8N+ 1 118.0651 0.57
119.073 C8H9N+ 1 119.073 0.57
120.0808 C8H10N+ 1 120.0808 0.58
121.0887 C8H11N+ 1 121.0886 0.58
122.0965 C8H12N+ 1 122.0964 0.9
124.0757 C7H10NO+ 1 124.0757 0.17
125.0961 C8H13O+ 1 125.0961 0.45
132.0804 C9H10N+ 1 132.0808 -2.79
134.0964 C9H12N+ 1 134.0964 -0.14
135.0807 C9H11O+ 1 135.0804 2.17
136.0758 C8H10NO+ 1 136.0757 0.6
137.0599 C8H9O2+ 1 137.0597 1.09
137.0837 C8H11NO+ 1 137.0835 1.6
138.0914 C8H12NO+ 1 138.0913 0.48
141.0909 C8H13O2+ 1 141.091 -0.7
146.0964 C10H12N+ 1 146.0964 -0.31
148.1122 C10H14N+ 1 148.1121 0.71
152.1069 C9H14NO+ 1 152.107 -0.29
153.0911 C9H13O2+ 1 153.091 0.74
154.0862 C8H12NO2+ 1 154.0863 -0.24
174.0915 C11H12NO+ 1 174.0913 0.83
211.1331 C12H19O3+ 1 211.1329 0.86
218.1179 C13H16NO2+ 1 218.1176 1.69
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
67.0542 4819.1 45
68.0495 1786 16
79.0543 13748 129
80.0496 13984.8 132
81.0575 2889.5 27
81.0699 29361 277
82.0651 2378.5 22
83.0492 4702.9 44
84.0444 3861.4 36
91.0542 5804.2 54
92.0497 1559.8 14
93.0574 53260.8 502
94.0652 104619.8 987
95.073 35417 334
96.0444 1850.4 17
96.0809 1619.7 15
98.0603 3268.1 30
106.0652 28462 268
107.0732 1630.3 15
107.0856 7769.2 73
108.0808 21221.5 200
109.0648 3272.2 30
109.0886 3948.9 37
109.1013 1536 14
110.0598 2266.1 21
111.0441 6118.8 57
111.0679 3862.9 36
112.0757 3781.4 35
117.0574 2675.6 25
118.0652 67824.9 640
119.073 52593.5 496
120.0808 105832.7 999
121.0887 6010.6 56
122.0965 6308 59
124.0757 3397.3 32
125.0961 2187.2 20
132.0804 1505.6 14
134.0964 1939.3 18
135.0807 1342.4 12
136.0758 68618.7 647
137.0599 1237.5 11
137.0837 3267.9 30
138.0914 24225.5 228
141.0909 1764.5 16
146.0964 2751.3 25
148.1122 2000.2 18
152.1069 2646.2 24
153.0911 5048.7 47
154.0862 6620.6 62
174.0915 1442.6 13
211.1331 3384.2 31
218.1179 1960.1 18
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