ACCESSION: MSBNK-NaToxAq-NA003497
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-00l6-9400000000-493dcfe65da49b28022e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.84
65.0384 C5H5+ 1 65.0386 -3.43
67.0542 C5H7+ 1 67.0542 -0.47
68.0495 C4H6N+ 1 68.0495 -0.08
77.0385 C6H5+ 1 77.0386 -1.47
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 0.03
81.0573 C5H7N+ 1 81.0573 0.17
81.0699 C6H9+ 1 81.0699 0.13
82.0652 C5H8N+ 1 82.0651 0.39
83.0493 C5H7O+ 1 83.0491 1.59
84.0444 C4H6NO+ 1 84.0444 0
91.0542 C7H7+ 1 91.0542 -0.46
92.0495 C6H6N+ 1 92.0495 0.22
93.0573 C6H7N+ 1 93.0573 0.28
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 -0.14
95.0492 C6H7O+ 1 95.0491 0.49
95.0727 C6H9N+ 1 95.073 -2.95
96.0807 C6H10N+ 1 96.0808 -1.24
103.0542 C8H7+ 1 103.0542 -0.4
105.0573 C7H7N+ 1 105.0573 -0.36
105.0697 C8H9+ 1 105.0699 -2.05
106.0653 C7H8N+ 1 106.0651 1.31
107.0728 C7H9N+ 1 107.073 -1.26
107.0857 C8H11+ 1 107.0855 1.99
108.0807 C7H10N+ 1 108.0808 -0.96
110.06 C6H8NO+ 1 110.06 -0.15
110.0965 C7H12N+ 1 110.0964 0.6
111.0439 C6H7O2+ 1 111.0441 -1.6
117.0703 C9H9+ 1 117.0699 3.52
118.0651 C8H8N+ 1 118.0651 -0.16
119.073 C8H9N+ 1 119.073 0.81
120.0808 C8H10N+ 1 120.0808 -0.14
122.0961 C8H12N+ 1 122.0964 -2.93
136.0754 C8H10NO+ 1 136.0757 -2.07
138.0915 C8H12NO+ 1 138.0913 0.83
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.054 1351 51
65.0384 2664.2 101
67.0542 15321 581
68.0495 6958.1 264
77.0385 6152.3 233
79.0542 13559 514
80.0495 13633.5 517
81.0573 3876.1 147
81.0699 15201 577
82.0652 6822.2 259
83.0493 3150.1 119
84.0444 1086.2 41
91.0542 16788.3 637
92.0495 3119.1 118
93.0573 4626.7 175
93.0699 6777.6 257
94.0651 26310 999
95.0492 1751.4 66
95.0727 1177.2 44
96.0807 7950.3 301
103.0542 4973.9 188
105.0573 1928.9 73
105.0697 3666.4 139
106.0653 4178.5 158
107.0728 1664.9 63
107.0857 1927.2 73
108.0807 9582.7 363
110.06 3694.1 140
110.0965 1454.7 55
111.0439 2281.4 86
117.0703 1263 47
118.0651 6834.5 259
119.073 1855.8 70
120.0808 18659.1 708
122.0961 2078.9 78
136.0754 1884.9 71
138.0915 4510.5 171
//
