ACCESSION: MSBNK-NaToxAq-NA003496
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 3.395 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$SPLASH: splash10-007o-9400000000-0e6ed5f3501d5c5b0696
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.79
67.0418 C4H5N+ 1 67.0417 1.51
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -0.64
77.0385 C6H5+ 1 77.0386 -0.58
79.0543 C6H7+ 1 79.0542 0.62
80.0495 C5H6N+ 1 80.0495 0.79
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 0.2
83.049 C5H7O+ 1 83.0491 -1.72
91.0543 C7H7+ 1 91.0542 0.38
92.0495 C6H6N+ 1 92.0495 0.38
93.0573 C6H7N+ 1 93.0573 0.45
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.27
95.0491 C6H7O+ 1 95.0491 -0.4
95.0729 C6H9N+ 1 95.073 -0.38
96.0447 C5H6NO+ 1 96.0444 3.29
96.0808 C6H10N+ 1 96.0808 0.34
103.0542 C8H7+ 1 103.0542 -0.62
105.0699 C8H9+ 1 105.0699 -0.02
106.0652 C7H8N+ 1 106.0651 0.52
107.073 C7H9N+ 1 107.073 0.45
107.0855 C8H11+ 1 107.0855 -0.51
108.0808 C7H10N+ 1 108.0808 0.17
110.0602 C6H8NO+ 1 110.06 1.23
110.0965 C7H12N+ 1 110.0964 0.6
111.0442 C6H7O2+ 1 111.0441 1.49
112.0754 C6H10NO+ 1 112.0757 -2.79
118.0652 C8H8N+ 1 118.0651 0.48
119.0734 C8H9N+ 1 119.073 3.5
120.0808 C8H10N+ 1 120.0808 0.11
122.0966 C8H12N+ 1 122.0964 1.44
125.0963 C8H13O+ 1 125.0961 1.42
136.0759 C8H10NO+ 1 136.0757 1.52
138.0914 C8H12NO+ 1 138.0913 0.39
154.0859 C8H12NO2+ 1 154.0863 -2.29
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 1840.4 58
67.0418 1364.6 43
67.0542 16702.8 528
68.0494 7240.4 229
77.0385 5080.7 160
79.0543 14395.3 455
80.0495 15829.2 501
81.0573 2886.2 91
81.0699 19695.8 623
82.0651 8044.2 254
83.049 1766.9 55
91.0543 17237.6 545
92.0495 2906.4 92
93.0573 4216.8 133
93.0699 7319.6 231
94.0652 31553.4 999
95.0491 1296 41
95.0729 1775 56
96.0447 1164.1 36
96.0808 12143.7 384
103.0542 5177.4 163
105.0699 3548.9 112
106.0652 3683.6 116
107.073 2412.4 76
107.0855 2989 94
108.0808 12302.7 389
110.0602 3664.3 116
110.0965 3123 98
111.0442 4940.5 156
112.0754 1780.5 56
118.0652 6769.8 214
119.0734 1892.6 59
120.0808 25425.9 805
122.0966 2312.6 73
125.0963 1329.2 42
136.0759 3248.2 102
138.0914 9434.3 298
154.0859 2003.5 63
//
