ACCESSION: MSBNK-NaToxAq-NA002660
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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 2251
CH$NAME: Senecionine
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-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=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
CH$LINK: CAS
130-01-8
CH$LINK: CHEBI
9107
CH$LINK: KEGG
C06176
CH$LINK: PUBCHEM
CID:5280906
CH$LINK: INCHIKEY
HKODIGSRFALUTA-JTLQZVBZSA-N
CH$LINK: CHEMSPIDER
10254883
AC$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 50% (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$CHROMATOGRAPHY: RETENTION_TIME 4.142 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 336.1804
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: splash10-000i-2709000000-bfeb448035e333a38694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.27
79.0542 C6H7+ 1 79.0542 -0.45
80.0495 C5H6N+ 1 80.0495 -0.03
81.0698 C6H9+ 1 81.0699 -0.36
82.0653 C5H8N+ 1 82.0651 1.72
91.0542 C7H7+ 1 91.0542 -0.69
93.0698 C7H9+ 1 93.0699 -0.39
94.0651 C6H8N+ 1 94.0651 -0.44
96.0808 C6H10N+ 1 96.0808 -0.13
103.0542 C8H7+ 1 103.0542 0.07
105.0699 C8H9+ 1 105.0699 -0.07
107.0854 C8H11+ 1 107.0855 -1.13
108.0807 C7H10N+ 1 108.0808 -0.95
110.0599 C6H8NO+ 1 110.06 -1.34
110.0963 C7H12N+ 1 110.0964 -1.34
118.0652 C8H8N+ 1 118.0651 0.97
120.0808 C8H10N+ 1 120.0808 -0.05
121.0886 C8H11N+ 1 121.0886 0.27
122.0964 C8H12N+ 1 122.0964 -0.23
125.096 C8H13O+ 1 125.0961 -0.66
135.0805 C9H11O+ 1 135.0804 0.63
138.0913 C8H12NO+ 1 138.0913 -0.03
140.107 C8H14NO+ 1 140.107 0.39
153.091 C9H13O2+ 1 153.091 0.08
220.1328 C13H18NO2+ 1 220.1332 -1.8
290.1753 C17H24NO3+ 1 290.1751 0.73
292.1914 C17H26NO3+ 1 292.1907 2.31
308.1857 C17H26NO4+ 1 308.1856 0.26
336.1806 C18H26NO5+ 1 336.1805 0.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
67.0541 2283.1 12
79.0542 2162.1 11
80.0495 2207.7 12
81.0698 2609.2 14
82.0653 2413.6 13
91.0542 3036 16
93.0698 7914.8 43
94.0651 28282.9 154
96.0808 7483.7 40
103.0542 3040.4 16
105.0699 1105.6 6
107.0854 3381.4 18
108.0807 4618.4 25
110.0599 1605.7 8
110.0963 3155.3 17
118.0652 2741.6 14
120.0808 72024 392
121.0886 1589.1 8
122.0964 10498.9 57
125.096 6411.3 34
135.0805 1562.3 8
138.0913 64694.5 352
140.107 1979.8 10
153.091 12191.2 66
220.1328 3316.2 18
290.1753 2752.4 15
292.1914 1169.8 6
308.1857 35791.5 195
336.1806 183110.5 999
//
