ACCESSION: MSBNK-NaToxAq-NA003405
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-0006-9400000000-3be1f792a0a5d6affef5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.33
68.0495 C4H6N+ 1 68.0495 0.14
77.0386 C6H5+ 1 77.0386 0.91
79.0543 C6H7+ 1 79.0542 0.52
80.0495 C5H6N+ 1 80.0495 0.13
81.0573 C5H7N+ 1 81.0573 0.07
81.07 C6H9+ 1 81.0699 1.36
82.0652 C5H8N+ 1 82.0651 1.04
83.0491 C5H7O+ 1 83.0491 -0.62
84.0444 C4H6NO+ 1 84.0444 0.64
91.0543 C7H7+ 1 91.0542 1.05
92.0496 C6H6N+ 1 92.0495 1.46
93.0574 C6H7N+ 1 93.0573 0.61
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.76
95.0731 C6H9N+ 1 95.073 1.31
96.0808 C6H10N+ 1 96.0808 0.66
103.0543 C8H7+ 1 103.0542 0.26
105.0575 C7H7N+ 1 105.0573 1.89
105.0699 C8H9+ 1 105.0699 -0.09
106.0651 C7H8N+ 1 106.0651 -0.06
107.0731 C7H9N+ 1 107.073 1.52
107.0857 C8H11+ 1 107.0855 1.42
108.0809 C7H10N+ 1 108.0808 0.88
110.0598 C6H8NO+ 1 110.06 -2.58
110.0965 C7H12N+ 1 110.0964 0.74
118.0652 C8H8N+ 1 118.0651 0.87
119.0729 C8H9N+ 1 119.073 -0.02
120.0809 C8H10N+ 1 120.0808 0.81
122.0964 C8H12N+ 1 122.0964 -0.18
125.0963 C8H13O+ 1 125.0961 2.03
138.0915 C8H12NO+ 1 138.0913 1.39
156.1014 C8H14NO2+ 1 156.1019 -3.35
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0542 15132.9 395
68.0495 4541.6 118
77.0386 6168.5 161
79.0543 11394.2 298
80.0495 12637.9 330
81.0573 4134.1 108
81.07 9805.1 256
82.0652 8934.9 233
83.0491 1585.8 41
84.0444 1052.2 27
91.0543 16902.6 442
92.0496 2230.2 58
93.0574 3159.1 82
93.0699 8812.7 230
94.0652 38181 999
95.0731 1659.4 43
96.0808 12478.3 326
103.0543 5207.9 136
105.0575 1788.8 46
105.0699 3033.1 79
106.0651 2807.6 73
107.0731 2413 63
107.0857 5057.2 132
108.0809 10981.2 287
110.0598 2585.8 67
110.0965 2997.8 78
118.0652 6277.3 164
119.0729 1318.9 34
120.0809 26312.1 688
122.0964 4086.1 106
125.0963 1306.9 34
138.0915 9738.1 254
156.1014 1159.6 30
//
