ACCESSION: MSBNK-NaToxAq-NA003043
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 80%; 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 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 4.053 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0016
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: splash10-006x-9700000000-f2f8a9b2d3b3cba2300e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.74
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -1.13
77.0387 C6H5+ 1 77.0386 1.36
79.0543 C6H7+ 1 79.0542 0.6
80.0495 C5H6N+ 1 80.0495 0.88
81.0573 C5H7N+ 1 81.0573 0.27
81.0699 C6H9+ 1 81.0699 0.52
82.0652 C5H8N+ 1 82.0651 0.69
83.0492 C5H7O+ 1 83.0491 1.17
84.0445 C4H6NO+ 1 84.0444 0.96
91.0543 C7H7+ 1 91.0542 0.54
92.0495 C6H6N+ 1 92.0495 0.8
93.0574 C6H7N+ 1 93.0573 0.6
93.07 C7H9+ 1 93.0699 0.98
94.0652 C6H8N+ 1 94.0651 0.65
95.073 C6H9N+ 1 95.073 1.04
95.0854 C7H11+ 1 95.0855 -1.56
96.0808 C6H10N+ 1 96.0808 0.7
103.0542 C8H7+ 1 103.0542 0.05
105.0574 C7H7N+ 1 105.0573 0.67
105.0698 C8H9+ 1 105.0699 -0.59
106.0653 C7H8N+ 1 106.0651 1.89
107.073 C7H9N+ 1 107.073 0.74
107.0856 C8H11+ 1 107.0855 1
108.0809 C7H10N+ 1 108.0808 0.81
109.0651 C7H9O+ 1 109.0648 3.17
109.1011 C8H13+ 1 109.1012 -0.48
110.0602 C6H8NO+ 1 110.06 1.17
110.0964 C7H12N+ 1 110.0964 0.19
118.0654 C8H8N+ 1 118.0651 1.99
119.0731 C8H9N+ 1 119.073 1.21
120.0809 C8H10N+ 1 120.0808 0.77
121.0886 C8H11N+ 1 121.0886 0.21
122.0965 C8H12N+ 1 122.0964 0.21
125.0961 C8H13O+ 1 125.0961 -0.22
135.0808 C9H11O+ 1 135.0804 2.96
138.0914 C8H12NO+ 1 138.0913 0.48
140.107 C8H14NO+ 1 140.107 0.35
153.0908 C9H13O2+ 1 153.091 -1.05
156.1016 C8H14NO2+ 1 156.1019 -1.81
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0386 1279.7 26
67.0542 16140.7 337
68.0494 4316.1 90
77.0387 5604 117
79.0543 8796.1 184
80.0495 13220.7 276
81.0573 4634.8 96
81.0699 12001.2 251
82.0652 10347.9 216
83.0492 2282.2 47
84.0445 1472.7 30
91.0543 14019.2 293
92.0495 2529.4 52
93.0574 1948.7 40
93.07 12888.4 269
94.0652 47739.4 999
95.073 1421.1 29
95.0854 1132.7 23
96.0808 17370.9 363
103.0542 6832 142
105.0574 1669.7 34
105.0698 2277.4 47
106.0653 2371.8 49
107.073 2896.1 60
107.0856 8750.7 183
108.0809 12405.9 259
109.0651 1574.9 32
109.1011 1573.1 32
110.0602 1892.1 39
110.0964 4875.4 102
118.0654 6178.1 129
119.0731 1787.5 37
120.0809 42876.7 897
121.0886 1911.7 40
122.0965 5888.6 123
125.0961 4930.7 103
135.0808 1770.6 37
138.0914 22023.5 460
140.107 1299.8 27
153.0908 3073.4 64
156.1016 2585.5 54
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