ACCESSION: MSBNK-NaToxAq-NA003130
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 65%; 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 2276
CH$NAME: Senecivernine
CH$NAME: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO5
CH$EXACT_MASS: 335.1733
CH$SMILES: C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
CH$LINK: CAS
72755-25-0
CH$LINK: CHEBI
9109
CH$LINK: KEGG
C10393
CH$LINK: PUBCHEM
CID:442764
CH$LINK: INCHIKEY
FLUOSFVUPTUYEX-QHOAOGIMSA-N
CH$LINK: CHEMSPIDER
391104
CH$LINK: COMPTOX
DTXSID20993566
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 3.393 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1805
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$SPLASH: splash10-0079-4901000000-b40add0bcf70db174a09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.38
67.0542 C5H7+ 1 67.0542 -1.08
68.0495 C4H6N+ 1 68.0495 -0.12
77.0384 C6H5+ 1 77.0386 -2.4
79.0543 C6H7+ 1 79.0542 0.31
80.0495 C5H6N+ 1 80.0495 0.12
81.0571 C5H7N+ 1 81.0573 -1.99
81.0699 C6H9+ 1 81.0699 0.42
82.0652 C5H8N+ 1 82.0651 0.32
83.0492 C5H7O+ 1 83.0491 0.62
91.0542 C7H7+ 1 91.0542 -0.22
92.0495 C6H6N+ 1 92.0495 -0.11
93.0575 C6H7N+ 1 93.0573 1.75
93.0699 C7H9+ 1 93.0699 0.33
94.0652 C6H8N+ 1 94.0651 0.33
95.073 C6H9N+ 1 95.073 0.72
95.0854 C7H11+ 1 95.0855 -1.32
96.0808 C6H10N+ 1 96.0808 0.15
103.0543 C8H7+ 1 103.0542 0.5
105.07 C8H9+ 1 105.0699 1.01
106.0652 C7H8N+ 1 106.0651 0.74
107.0728 C7H9N+ 1 107.073 -1.04
107.0856 C8H11+ 1 107.0855 0.29
108.0808 C7H10N+ 1 108.0808 0.39
109.0647 C7H9O+ 1 109.0648 -0.68
109.0885 C7H11N+ 1 109.0886 -0.8
109.1013 C8H13+ 1 109.1012 1.13
110.0602 C6H8NO+ 1 110.06 1.65
110.0964 C7H12N+ 1 110.0964 -0.02
111.044 C6H7O2+ 1 111.0441 -0.85
111.068 C6H9NO+ 1 111.0679 1.51
111.0805 C7H11O+ 1 111.0804 0.93
118.0652 C8H8N+ 1 118.0651 0.24
119.0733 C8H9N+ 1 119.073 3.14
119.0853 C9H11+ 1 119.0855 -1.5
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 1 121.0648 -0.06
121.0887 C8H11N+ 1 121.0886 1.15
122.0965 C8H12N+ 1 122.0964 0.46
125.0962 C8H13O+ 1 125.0961 1.06
135.0805 C9H11O+ 1 135.0804 0.36
136.0754 C8H10NO+ 1 136.0757 -2.31
137.0834 C8H11NO+ 1 137.0835 -0.96
137.0962 C9H13O+ 1 137.0961 0.69
138.0914 C8H12NO+ 1 138.0913 0.37
148.1122 C10H14N+ 1 148.1121 0.5
153.0911 C9H13O2+ 1 153.091 0.84
154.0862 C8H12NO2+ 1 154.0863 -0.54
156.1023 C8H14NO2+ 1 156.1019 2.69
220.1334 C13H18NO2+ 1 220.1332 1.04
248.1643 C15H22NO2+ 1 248.1645 -0.98
308.1858 C17H26NO4+ 1 308.1856 0.4
336.1807 C18H26NO5+ 1 336.1805 0.5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.0541 1928.8 23
67.0542 9080.2 109
68.0495 5967.2 71
77.0384 1667.4 20
79.0543 10407.5 125
80.0495 11159.1 134
81.0571 1737.4 20
81.0699 26276.8 315
82.0652 5064.1 60
83.0492 2405.1 28
91.0542 9596 115
92.0495 1903.8 22
93.0575 1449.9 17
93.0699 15259 183
94.0652 26720.8 321
95.073 2084 25
95.0854 1562.9 18
96.0808 18149.3 218
103.0543 7740.7 93
105.07 3604.8 43
106.0652 2061.3 24
107.0728 2572.4 30
107.0856 7335 88
108.0808 19906.3 239
109.0647 4940.1 59
109.0885 3871.5 46
109.1013 3757.6 45
110.0602 2860.6 34
110.0964 8982.7 108
111.044 5974.7 71
111.068 1682.4 20
111.0805 1461.5 17
118.0652 6106.4 73
119.0733 1563.3 18
119.0853 1173.4 14
120.0808 83087.6 999
121.0648 1722 20
121.0887 6224.5 74
122.0965 14385.7 172
125.0962 5848.8 70
135.0805 1603.1 19
136.0754 2497.7 30
137.0834 1709.7 20
137.0962 1455.7 17
138.0914 76279.6 917
148.1122 1223.8 14
153.0911 11749.8 141
154.0862 3024.2 36
156.1023 2187.5 26
220.1334 8132.8 97
248.1643 1652.3 19
308.1858 28000.7 336
336.1807 32682.5 392
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