ACCESSION: MSBNK-NaToxAq-NA003406
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 4.051 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0017
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: splash10-000x-9300000000-a24f0b93565dd036d696
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.32
67.0418 C4H5N+ 1 67.0417 1.62
67.0542 C5H7+ 1 67.0542 -0.01
68.0494 C4H6N+ 1 68.0495 -0.75
77.0386 C6H5+ 1 77.0386 0.71
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 0.79
81.0573 C5H7N+ 1 81.0573 0.45
81.0699 C6H9+ 1 81.0699 0.41
82.0652 C5H8N+ 1 82.0651 1.13
91.0543 C7H7+ 1 91.0542 0.63
92.0495 C6H6N+ 1 92.0495 0.71
93.0573 C6H7N+ 1 93.0573 0.12
93.07 C7H9+ 1 93.0699 0.99
94.0652 C6H8N+ 1 94.0651 0.35
95.0733 C6H9N+ 1 95.073 3.39
96.0807 C6H10N+ 1 96.0808 -0.29
103.0544 C8H7+ 1 103.0542 1.45
105.0573 C7H7N+ 1 105.0573 -0.28
105.07 C8H9+ 1 105.0699 1.36
106.0652 C7H8N+ 1 106.0651 0.37
107.0729 C7H9N+ 1 107.073 -0.05
107.0859 C8H11+ 1 107.0855 3.2
108.0808 C7H10N+ 1 108.0808 0.24
110.06 C6H8NO+ 1 110.06 -0.78
110.0966 C7H12N+ 1 110.0964 1.57
118.0651 C8H8N+ 1 118.0651 -0.16
119.0729 C8H9N+ 1 119.073 -0.66
120.0808 C8H10N+ 1 120.0808 0.24
122.0965 C8H12N+ 1 122.0964 0.32
138.0915 C8H12NO+ 1 138.0913 0.94
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0385 2237.3 67
67.0418 1311 39
67.0542 16433.7 496
68.0494 5594.6 169
77.0386 6409.8 193
79.0543 9495.2 286
80.0495 13585.8 410
81.0573 4566.3 138
81.0699 9469.7 286
82.0652 8152.2 246
91.0543 18031 544
92.0495 2913.2 88
93.0573 2246.4 67
93.07 8108.2 245
94.0652 33053.3 999
95.0733 1543.5 46
96.0807 11251.6 340
103.0544 5334.9 161
105.0573 1476.4 44
105.07 2183.6 65
106.0652 3027 91
107.0729 2395.5 72
107.0859 4511.6 136
108.0808 9963.6 301
110.06 2076.8 62
110.0966 2574.2 77
118.0651 6577 198
119.0729 2136.3 64
120.0808 18910.6 571
122.0965 2239.2 67
138.0915 5030.3 152
//
