ACCESSION: MSBNK-NaToxAq-NA003039
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-0079-4902000000-83a9f5ae8dea0950f879
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.97
68.0494 C4H6N+ 1 68.0495 -0.68
77.0387 C6H5+ 1 77.0386 1.76
79.0543 C6H7+ 1 79.0542 1.47
80.0495 C5H6N+ 1 80.0495 0.79
81.0575 C5H7N+ 1 81.0573 2.81
81.07 C6H9+ 1 81.0699 0.99
82.0652 C5H8N+ 1 82.0651 0.69
83.0492 C5H7O+ 1 83.0491 0.53
91.0543 C7H7+ 1 91.0542 0.37
92.0494 C6H6N+ 1 92.0495 -0.36
93.07 C7H9+ 1 93.0699 1.07
94.0652 C6H8N+ 1 94.0651 0.98
95.0855 C7H11+ 1 95.0855 0.21
96.0809 C6H10N+ 1 96.0808 0.86
101.06 C5H9O2+ 1 101.0597 3.02
103.0543 C8H7+ 1 103.0542 1.02
105.0698 C8H9+ 1 105.0699 -0.66
107.073 C7H9N+ 1 107.073 0.88
107.0855 C8H11+ 1 107.0855 0.14
108.0808 C7H10N+ 1 108.0808 0.46
109.065 C7H9O+ 1 109.0648 2.33
109.1011 C8H13+ 1 109.1012 -0.48
110.0601 C6H8NO+ 1 110.06 0.54
110.0965 C7H12N+ 1 110.0964 0.53
118.0653 C8H8N+ 1 118.0651 1.54
119.0733 C8H9N+ 1 119.073 2.69
120.0809 C8H10N+ 1 120.0808 0.9
121.0886 C8H11N+ 1 121.0886 -0.3
122.0965 C8H12N+ 1 122.0964 0.84
125.0961 C8H13O+ 1 125.0961 0.27
135.0806 C9H11O+ 1 135.0804 1.27
138.0915 C8H12NO+ 1 138.0913 0.81
140.1074 C8H14NO+ 1 140.107 2.75
153.0911 C9H13O2+ 1 153.091 0.64
156.1015 C8H14NO2+ 1 156.1019 -2.5
220.1335 C13H18NO2+ 1 220.1332 1.32
308.1858 C17H26NO4+ 1 308.1856 0.49
336.1808 C18H26NO5+ 1 336.1805 0.87
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0542 5660 66
68.0494 3515.7 41
77.0387 1570.1 18
79.0543 4772 56
80.0495 8180.4 96
81.0575 1554.5 18
81.07 7469.8 87
82.0652 6449.5 75
83.0492 2104.5 24
91.0543 7022.8 82
92.0494 1861.8 21
93.07 13767.7 161
94.0652 46318.8 544
95.0855 1197.8 14
96.0809 18524.3 217
101.06 1112.9 13
103.0543 5331.3 62
105.0698 2491.5 29
107.073 1827 21
107.0855 9483.7 111
108.0808 11823.9 138
109.065 2450.6 28
109.1011 2502.9 29
110.0601 1836.4 21
110.0965 7558.5 88
118.0653 5958.1 70
119.0733 1127.5 13
120.0809 84984.5 999
121.0886 3358.1 39
122.0965 12353.6 145
125.0961 9372.4 110
135.0806 4542.6 53
138.0915 76981.7 904
140.1074 2232.5 26
153.0911 12919 151
156.1015 2572.2 30
220.1335 4440.4 52
308.1858 28286.1 332
336.1808 53857.5 633
//
