ACCESSION: MSBNK-NaToxAq-NA003129
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0079-3903000000-a8b4f515da85f570feae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.07
55.0543 C4H7+ 1 55.0542 1.09
67.0542 C5H7+ 1 67.0542 -0.97
68.0493 C4H6N+ 1 68.0495 -1.91
77.0386 C6H5+ 1 77.0386 0.87
79.0542 C6H7+ 1 79.0542 0.02
80.0495 C5H6N+ 1 80.0495 0.03
81.0699 C6H9+ 1 81.0699 0.05
82.0652 C5H8N+ 1 82.0651 0.88
83.0491 C5H7O+ 1 83.0491 -0.21
91.0542 C7H7+ 1 91.0542 -0.3
92.0495 C6H6N+ 1 92.0495 0.8
93.0699 C7H9+ 1 93.0699 0.33
94.0651 C6H8N+ 1 94.0651 0.17
95.0729 C6H9N+ 1 95.073 -1.05
95.0853 C7H11+ 1 95.0855 -2.84
96.0807 C6H10N+ 1 96.0808 -0.41
103.0542 C8H7+ 1 103.0542 -0.39
105.07 C8H9+ 1 105.0699 1.44
106.0651 C7H8N+ 1 106.0651 -0.7
107.0729 C7H9N+ 1 107.073 -0.47
107.0855 C8H11+ 1 107.0855 0.14
108.0808 C7H10N+ 1 108.0808 -0.18
109.0647 C7H9O+ 1 109.0648 -0.54
109.0886 C7H11N+ 1 109.0886 0.18
109.101 C8H13+ 1 109.1012 -1.25
110.0601 C6H8NO+ 1 110.06 0.33
110.0964 C7H12N+ 1 110.0964 0.05
111.044 C6H7O2+ 1 111.0441 -0.16
111.0804 C7H11O+ 1 111.0804 -0.79
118.0652 C8H8N+ 1 118.0651 0.57
119.0854 C9H11+ 1 119.0855 -0.86
120.0808 C8H10N+ 1 120.0808 0.01
121.0886 C8H11N+ 1 121.0886 0.02
122.0964 C8H12N+ 1 122.0964 -0.04
125.0961 C8H13O+ 1 125.0961 0.09
135.0806 C9H11O+ 1 135.0804 1.27
136.0759 C8H10NO+ 1 136.0757 1.5
137.0958 C9H13O+ 1 137.0961 -2.21
138.0913 C8H12NO+ 1 138.0913 -0.07
140.1072 C8H14NO+ 1 140.107 1.22
153.091 C9H13O2+ 1 153.091 0.15
154.0866 C8H12NO2+ 1 154.0863 2.34
156.1024 C8H14NO2+ 1 156.1019 3.17
220.1331 C13H18NO2+ 1 220.1332 -0.35
238.144 C13H20NO3+ 1 238.1438 0.93
248.1655 C15H22NO2+ 1 248.1645 4.06
290.1749 C17H24NO3+ 1 290.1751 -0.49
308.1856 C17H26NO4+ 1 308.1856 0
336.1807 C18H26NO5+ 1 336.1805 0.32
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0384 1104.9 12
55.0543 1046.3 11
67.0542 6053.1 65
68.0493 4641.2 50
77.0386 1218.5 13
79.0542 9427 102
80.0495 7660.9 83
81.0699 23733.4 258
82.0652 2708.6 29
83.0491 1735.6 18
91.0542 7023.3 76
92.0495 1678.3 18
93.0699 13338.8 145
94.0651 22539.5 245
95.0729 1635.9 17
95.0853 1227.4 13
96.0807 14587 158
103.0542 5554.4 60
105.07 3525.6 38
106.0651 1603.6 17
107.0729 1447.3 15
107.0855 8107 88
108.0808 16561.3 180
109.0647 3318.6 36
109.0886 3163 34
109.101 2587.4 28
110.0601 1469.4 15
110.0964 5657.5 61
111.044 4542.2 49
111.0804 1913.1 20
118.0652 5539.1 60
119.0854 1126.8 12
120.0808 91817.6 999
121.0886 5918.6 64
122.0964 17660.9 192
125.0961 5832.1 63
135.0806 2320.8 25
136.0759 2344.6 25
137.0958 1400.6 15
138.0913 82271 895
140.1072 2788.3 30
153.091 15419.1 167
154.0866 2368.8 25
156.1024 1776.2 19
220.1331 9360.2 101
238.144 1185.3 12
248.1655 1960.5 21
290.1749 2352.2 25
308.1856 41065.3 446
336.1807 76014.9 827
//
