ACCESSION: MSBNK-NaToxAq-NA003498
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-00l6-9300000000-8503778be3a0360b7efc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.23
65.0386 C5H5+ 1 65.0386 0.68
67.0417 C4H5N+ 1 67.0417 0.03
67.0542 C5H7+ 1 67.0542 -0.58
68.0495 C4H6N+ 1 68.0495 0.14
77.0387 C6H5+ 1 77.0386 1.5
79.0543 C6H7+ 1 79.0542 0.33
80.0495 C5H6N+ 1 80.0495 0.89
81.0573 C5H7N+ 1 81.0573 -0.02
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 0.2
83.0491 C5H7O+ 1 83.0491 -0.71
91.0543 C7H7+ 1 91.0542 0.38
92.0494 C6H6N+ 1 92.0495 -1.19
93.0573 C6H7N+ 1 93.0573 0.04
93.07 C7H9+ 1 93.0699 1.07
94.0651 C6H8N+ 1 94.0651 0.11
95.0491 C6H7O+ 1 95.0491 -0.56
95.0732 C6H9N+ 1 95.073 2.11
96.0808 C6H10N+ 1 96.0808 0.66
103.0544 C8H7+ 1 103.0542 1.23
105.0699 C8H9+ 1 105.0699 0.63
106.0651 C7H8N+ 1 106.0651 -0.27
107.0733 C7H9N+ 1 107.073 3.08
107.0854 C8H11+ 1 107.0855 -1
108.0808 C7H10N+ 1 108.0808 0.03
110.0601 C6H8NO+ 1 110.06 0.47
110.0968 C7H12N+ 1 110.0964 3.44
111.044 C6H7O2+ 1 111.0441 -0.44
118.0651 C8H8N+ 1 118.0651 0.09
120.0808 C8H10N+ 1 120.0808 0.43
122.096 C8H12N+ 1 122.0964 -3.18
136.0759 C8H10NO+ 1 136.0757 1.3
138.0916 C8H12NO+ 1 138.0913 1.61
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0542 1322.2 52
65.0386 2876.3 113
67.0417 1513.5 59
67.0542 17103.8 677
68.0495 6893.7 273
77.0387 6796.6 269
79.0543 12597.3 499
80.0495 14669.7 581
81.0573 4533.5 179
81.0699 14282.3 566
82.0651 8250.7 326
83.0491 1785.4 70
91.0543 18612.7 737
92.0494 3483.7 138
93.0573 4343.9 172
93.07 5494.2 217
94.0651 25207.4 999
95.0491 1478.2 58
95.0732 1748.4 69
96.0808 5885.2 233
103.0544 4692.8 185
105.0699 2386.2 94
106.0651 5163.5 204
107.0733 2375.6 94
107.0854 1781.1 70
108.0808 7964 315
110.0601 2940.1 116
110.0968 976 38
111.044 1770.6 70
118.0651 6037.7 239
120.0808 16037.9 635
122.096 1251.1 49
136.0759 1883.7 74
138.0916 2385.7 94
//
