ACCESSION: MSBNK-NaToxAq-NA003041
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-0076-7900000000-5b62c79c55e8b16ef79f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.4
68.0494 C4H6N+ 1 68.0495 -1.24
77.0387 C6H5+ 1 77.0386 1.56
79.0543 C6H7+ 1 79.0542 0.7
80.0496 C5H6N+ 1 80.0495 1.17
81.0575 C5H7N+ 1 81.0573 1.97
81.0699 C6H9+ 1 81.0699 0.52
82.0652 C5H8N+ 1 82.0651 0.79
83.0493 C5H7O+ 1 83.0491 2.46
84.0442 C4H6NO+ 1 84.0444 -1.67
91.0543 C7H7+ 1 91.0542 0.79
92.0494 C6H6N+ 1 92.0495 -1.27
93.0574 C6H7N+ 1 93.0573 1.59
93.07 C7H9+ 1 93.0699 0.82
94.0652 C6H8N+ 1 94.0651 0.65
95.073 C6H9N+ 1 95.073 0.48
95.0857 C7H11+ 1 95.0855 2.13
96.0808 C6H10N+ 1 96.0808 0.15
101.0598 C5H9O2+ 1 101.0597 1.29
103.0543 C8H7+ 1 103.0542 0.57
105.0572 C7H7N+ 1 105.0573 -0.85
105.0699 C8H9+ 1 105.0699 0.21
106.0655 C7H8N+ 1 106.0651 3.76
107.073 C7H9N+ 1 107.073 0.31
107.0856 C8H11+ 1 107.0855 0.64
108.0808 C7H10N+ 1 108.0808 0.6
109.065 C7H9O+ 1 109.0648 2.05
109.101 C8H13+ 1 109.1012 -1.94
110.0603 C6H8NO+ 1 110.06 2.76
110.0965 C7H12N+ 1 110.0964 0.46
118.0653 C8H8N+ 1 118.0651 1.28
119.0729 C8H9N+ 1 119.073 -0.2
120.0808 C8H10N+ 1 120.0808 0.52
121.0887 C8H11N+ 1 121.0886 1.21
122.0964 C8H12N+ 1 122.0964 -0.1
125.0962 C8H13O+ 1 125.0961 0.82
135.0804 C9H11O+ 1 135.0804 0.02
138.0914 C8H12NO+ 1 138.0913 0.48
140.107 C8H14NO+ 1 140.107 0.13
153.0912 C9H13O2+ 1 153.091 1.44
156.102 C8H14NO2+ 1 156.1019 0.93
220.1332 C13H18NO2+ 1 220.1332 -0.07
308.1856 C17H26NO4+ 1 308.1856 -0.1
336.1805 C18H26NO5+ 1 336.1805 -0.22
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
53.0386 2044.1 32
67.0542 12130.7 191
68.0494 4986.1 78
77.0387 3799.6 59
79.0543 7788.4 122
80.0496 10558 166
81.0575 2312.3 36
81.0699 12565.5 198
82.0652 11390.1 179
83.0493 2147.6 33
84.0442 1830.9 28
91.0543 11484.2 181
92.0494 1464 23
93.0574 1324.1 20
93.07 16478.8 259
94.0652 55063.2 868
95.073 2115.4 33
95.0857 1394.3 21
96.0808 20744 327
101.0598 1362.5 21
103.0543 7687.2 121
105.0572 1729.3 27
105.0699 3659.8 57
106.0655 1975.5 31
107.073 2161.6 34
107.0856 9175.4 144
108.0808 14187.4 223
109.065 2696.5 42
109.101 1740.8 27
110.0603 2233.7 35
110.0965 9055.5 142
118.0653 6765.8 106
119.0729 1459.3 23
120.0808 63329.4 999
121.0887 2659.4 41
122.0964 10686.2 168
125.0962 9836.4 155
135.0804 2434.8 38
138.0914 49362.4 778
140.107 2022.9 31
153.0912 6146.7 96
156.102 3761 59
220.1332 3750.1 59
308.1856 7243.1 114
336.1805 6456.5 101
//
