ACCESSION: MSBNK-NaToxAq-NA003133
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 80%; 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 2276
CH$NAME: Senecivernine
CH$NAME: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-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@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
CH$LINK: CAS
72755-25-0
CH$LINK: CHEBI
9109
CH$LINK: KEGG
C10393
CH$LINK: PUBCHEM
CID:442764
CH$LINK: INCHIKEY
FLUOSFVUPTUYEX-QHOAOGIMSA-N
CH$LINK: CHEMSPIDER
391104
CH$LINK: COMPTOX
DTXSID20993566
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 3.393 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-006x-9800000000-118ba07a63112bc5ee9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.38
67.0542 C5H7+ 1 67.0542 -0.86
68.0494 C4H6N+ 1 68.0495 -0.68
70.0654 C4H8N+ 1 70.0651 4.03
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 0.12
80.0495 C5H6N+ 1 80.0495 0.31
81.0574 C5H7N+ 1 81.0573 1.68
81.0699 C6H9+ 1 81.0699 -0.05
82.0651 C5H8N+ 1 82.0651 -0.42
83.0492 C5H7O+ 1 83.0491 0.62
84.0444 C4H6NO+ 1 84.0444 -0.31
91.0543 C7H7+ 1 91.0542 0.28
92.0495 C6H6N+ 1 92.0495 0.22
93.0573 C6H7N+ 1 93.0573 0.36
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 -0.32
95.0492 C6H7O+ 1 95.0491 1.02
95.0728 C6H9N+ 1 95.073 -1.13
95.0853 C7H11+ 1 95.0855 -2.44
96.0445 C5H6NO+ 1 96.0444 0.71
96.0808 C6H10N+ 1 96.0808 -0.09
103.0543 C8H7+ 1 103.0542 0.28
105.0575 C7H7N+ 1 105.0573 1.62
105.0699 C8H9+ 1 105.0699 0.14
106.0651 C7H8N+ 1 106.0651 -0.55
107.073 C7H9N+ 1 107.073 0.38
107.0856 C8H11+ 1 107.0855 0.5
108.0808 C7H10N+ 1 108.0808 0.53
109.0648 C7H9O+ 1 109.0648 0.02
109.0884 C7H11N+ 1 109.0886 -2.2
109.101 C8H13+ 1 109.1012 -1.46
110.0602 C6H8NO+ 1 110.06 1.03
110.0965 C7H12N+ 1 110.0964 0.39
111.044 C6H7O2+ 1 111.0441 -0.09
111.0679 C6H9NO+ 1 111.0679 0.27
111.0802 C7H11O+ 1 111.0804 -1.89
118.0652 C8H8N+ 1 118.0651 0.31
119.0727 C8H9N+ 1 119.073 -1.86
120.0808 C8H10N+ 1 120.0808 0.2
121.0884 C8H11N+ 1 121.0886 -1.31
122.0965 C8H12N+ 1 122.0964 0.34
125.0961 C8H13O+ 1 125.0961 0.39
136.0758 C8H10NO+ 1 136.0757 0.72
138.0913 C8H12NO+ 1 138.0913 0.04
148.1117 C10H14N+ 1 148.1121 -2.28
153.0908 C9H13O2+ 1 153.091 -1.45
154.0864 C8H12NO2+ 1 154.0863 1.25
156.1017 C8H14NO2+ 1 156.1019 -1.52
220.1334 C13H18NO2+ 1 220.1332 0.76
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.0541 1244 26
67.0542 13769.9 288
68.0494 5747.7 120
70.0654 892.1 18
77.0386 2935.9 61
79.0542 14650 306
80.0495 11775 246
81.0574 3236.2 67
81.0699 28523.3 597
82.0651 7996.8 167
83.0492 3895.2 81
84.0444 1659.1 34
91.0543 14941.6 312
92.0495 2748.4 57
93.0573 2071.2 43
93.0699 14517.2 303
94.0651 31958.8 669
95.0492 1292.9 27
95.0728 2951.7 61
95.0853 1446.3 30
96.0445 1419.6 29
96.0808 18093.5 378
103.0543 7275.6 152
105.0575 2027 42
105.0699 2920.6 61
106.0651 3827.1 80
107.073 3820 79
107.0856 7578.7 158
108.0808 16328.9 341
109.0648 2933.3 61
109.0884 4104.7 85
109.101 2391.4 50
110.0602 3352.2 70
110.0965 5881.7 123
111.044 6594.9 138
111.0679 1677 35
111.0802 1108.6 23
118.0652 6496.2 136
119.0727 1432 29
120.0808 47714.7 999
121.0884 3457.1 72
122.0965 7169.9 150
125.0961 1533.6 32
136.0758 4019.7 84
138.0913 28095.4 588
148.1117 1212.9 25
153.0908 1378.3 28
154.0864 3538.3 74
156.1017 1836.7 38
220.1334 2698.3 56
//