ACCESSION: MSBNK-NaToxAq-NA002661
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-0079-3905000000-d3ed6d700213822773f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.09
79.0542 C6H7+ 1 79.0542 0.22
80.0495 C5H6N+ 1 80.0495 0.63
81.07 C6H9+ 1 81.0699 0.96
82.0651 C5H8N+ 1 82.0651 0.05
91.0542 C7H7+ 1 91.0542 -0.44
93.0699 C7H9+ 1 93.0699 0.35
94.0651 C6H8N+ 1 94.0651 -0.28
96.0807 C6H10N+ 1 96.0808 -0.85
103.0542 C8H7+ 1 103.0542 -0.3
105.07 C8H9+ 1 105.0699 1.31
107.0856 C8H11+ 1 107.0855 0.22
108.0808 C7H10N+ 1 108.0808 -0.17
110.0599 C6H8NO+ 1 110.06 -1.54
110.0964 C7H12N+ 1 110.0964 -0.03
118.0652 C8H8N+ 1 118.0651 0.33
120.0807 C8H10N+ 1 120.0808 -0.24
121.0887 C8H11N+ 1 121.0886 0.52
122.0963 C8H12N+ 1 122.0964 -0.73
125.096 C8H13O+ 1 125.0961 -0.36
135.0805 C9H11O+ 1 135.0804 0.07
138.0913 C8H12NO+ 1 138.0913 -0.25
140.1074 C8H14NO+ 1 140.107 2.79
153.091 C9H13O2+ 1 153.091 0.17
220.1334 C13H18NO2+ 1 220.1332 0.83
290.1745 C17H24NO3+ 1 290.1751 -2
292.1917 C17H26NO3+ 1 292.1907 3.46
308.1856 C17H26NO4+ 1 308.1856 -0.04
336.1806 C18H26NO5+ 1 336.1805 0.11
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
67.0542 3291.9 35
79.0542 1521.1 16
80.0495 4764.9 51
81.07 6064.3 65
82.0651 3528 37
91.0542 4733 50
93.0699 10093.3 108
94.0651 38062.4 408
96.0807 11273.7 121
103.0542 4517.6 48
105.07 2046.1 21
107.0856 6593.1 70
108.0808 8681.9 93
110.0599 2481.3 26
110.0964 5074.1 54
118.0652 3434.1 36
120.0807 80131.7 860
121.0887 3067 32
122.0963 11325.2 121
125.096 9514.6 102
135.0805 2512.7 26
138.0913 72236.6 776
140.1074 1996.7 21
153.091 11777.1 126
220.1334 3299.5 35
290.1745 2010.4 21
292.1917 1097.9 11
308.1856 34661.8 372
336.1806 92982.2 999
//
