ACCESSION: MSBNK-NaToxAq-NA003404
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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: splash10-0006-9500000000-a90965443d46bdbdc4a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.67
68.0495 C4H6N+ 1 68.0495 0.59
77.0386 C6H5+ 1 77.0386 0.22
79.0543 C6H7+ 1 79.0542 1.49
80.0495 C5H6N+ 1 80.0495 0.79
81.0573 C5H7N+ 1 81.0573 -0.02
81.07 C6H9+ 1 81.0699 1.36
82.0652 C5H8N+ 1 82.0651 1.22
83.0492 C5H7O+ 1 83.0491 0.76
84.0443 C4H6NO+ 1 84.0444 -1.09
91.0543 C7H7+ 1 91.0542 0.8
92.0497 C6H6N+ 1 92.0495 2.7
93.0575 C6H7N+ 1 93.0573 1.84
93.07 C7H9+ 1 93.0699 0.82
94.0652 C6H8N+ 1 94.0651 1
95.0733 C6H9N+ 1 95.073 3.47
96.0808 C6H10N+ 1 96.0808 0.5
103.0542 C8H7+ 1 103.0542 0.19
105.057 C7H7N+ 1 105.0573 -2.54
105.0698 C8H9+ 1 105.0699 -0.31
106.0651 C7H8N+ 1 106.0651 0.16
107.073 C7H9N+ 1 107.073 0.3
107.0856 C8H11+ 1 107.0855 0.63
108.0809 C7H10N+ 1 108.0808 0.74
110.0599 C6H8NO+ 1 110.06 -0.99
110.0965 C7H12N+ 1 110.0964 0.25
118.0652 C8H8N+ 1 118.0651 1
119.0731 C8H9N+ 1 119.073 1.32
120.0809 C8H10N+ 1 120.0808 1.13
122.0966 C8H12N+ 1 122.0964 1.26
125.0962 C8H13O+ 1 125.0961 1.17
138.0914 C8H12NO+ 1 138.0913 0.61
156.1017 C8H14NO2+ 1 156.1019 -1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0543 17398.9 388
68.0495 6257.6 139
77.0386 5763 128
79.0543 9864.1 220
80.0495 15872.9 354
81.0573 3738.6 83
81.07 10258.7 229
82.0652 10006.2 223
83.0492 1726.2 38
84.0443 1161.3 25
91.0543 16781.9 375
92.0497 2140.1 47
93.0575 3047.4 68
93.07 10658.2 238
94.0652 44692.4 999
95.0733 1372.9 30
96.0808 16957.6 379
103.0542 5655.7 126
105.057 1596.4 35
105.0698 3386.4 75
106.0651 3228.2 72
107.073 3121.6 69
107.0856 5999.3 134
108.0809 10818.8 241
110.0599 2707.7 60
110.0965 5880.7 131
118.0652 7504.4 167
119.0731 1410.2 31
120.0809 30477.5 681
122.0966 4993.6 111
125.0962 3323.1 74
138.0914 19083.2 426
156.1017 2066 46
//
