ACCESSION: MSBNK-NaToxAq-NA003132
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0076-7900000000-3ca5c7d9adab7874d020
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.97
68.0494 C4H6N+ 1 68.0495 -0.9
77.0386 C6H5+ 1 77.0386 0.87
79.0543 C6H7+ 1 79.0542 0.31
80.0495 C5H6N+ 1 80.0495 0.31
81.0574 C5H7N+ 1 81.0573 1.12
81.0699 C6H9+ 1 81.0699 0.05
82.0651 C5H8N+ 1 82.0651 0.04
83.0491 C5H7O+ 1 83.0491 -0.57
84.0445 C4H6NO+ 1 84.0444 1.6
91.0542 C7H7+ 1 91.0542 0.12
92.0495 C6H6N+ 1 92.0495 -0.19
93.057 C6H7N+ 1 93.0573 -2.76
93.0699 C7H9+ 1 93.0699 -0.08
94.0651 C6H8N+ 1 94.0651 -0.08
95.0494 C6H7O+ 1 95.0491 2.39
95.0728 C6H9N+ 1 95.073 -1.21
95.0853 C7H11+ 1 95.0855 -2.28
96.0442 C5H6NO+ 1 96.0444 -2.38
96.0808 C6H10N+ 1 96.0808 -0.09
103.0542 C8H7+ 1 103.0542 -0.39
105.07 C8H9+ 1 105.0699 0.79
106.0653 C7H8N+ 1 106.0651 1.17
107.0731 C7H9N+ 1 107.073 1.17
107.0855 C8H11+ 1 107.0855 -0.43
108.0808 C7H10N+ 1 108.0808 0.46
109.0648 C7H9O+ 1 109.0648 0.16
109.0887 C7H11N+ 1 109.0886 1.09
109.1011 C8H13+ 1 109.1012 -0.55
110.0601 C6H8NO+ 1 110.06 0.75
110.0964 C7H12N+ 1 110.0964 0.19
111.0441 C6H7O2+ 1 111.0441 0.18
111.0678 C6H9NO+ 1 111.0679 -0.42
111.0805 C7H11O+ 1 111.0804 0.11
118.065 C8H8N+ 1 118.0651 -0.66
119.0734 C8H9N+ 1 119.073 3.84
119.0858 C9H11+ 1 119.0855 2.21
120.0808 C8H10N+ 1 120.0808 0.26
121.0888 C8H11N+ 1 121.0886 1.53
122.0964 C8H12N+ 1 122.0964 -0.1
125.0959 C8H13O+ 1 125.0961 -1.62
136.0754 C8H10NO+ 1 136.0757 -1.86
137.0962 C9H13O+ 1 137.0961 0.58
138.0913 C8H12NO+ 1 138.0913 0.04
153.0909 C9H13O2+ 1 153.091 -0.45
154.0861 C8H12NO2+ 1 154.0863 -1.13
156.1011 C8H14NO2+ 1 156.1019 -4.84
220.1334 C13H18NO2+ 1 220.1332 1.04
308.1855 C17H26NO4+ 1 308.1856 -0.5
336.1811 C18H26NO5+ 1 336.1805 1.59
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
53.0386 1236.4 21
67.0542 14007.1 240
68.0494 7285.6 125
77.0386 2901.4 49
79.0543 14564.3 250
80.0495 10469.4 180
81.0574 3251.5 55
81.0699 27647.4 475
82.0651 7791.8 133
83.0491 2994.1 51
84.0445 1877.7 32
91.0542 13899 238
92.0495 1997.8 34
93.057 1897.5 32
93.0699 13960.7 240
94.0651 34393 591
95.0494 1553 26
95.0728 2353.4 40
95.0853 1993.8 34
96.0442 1374.9 23
96.0808 19431.6 334
103.0542 7857.7 135
105.07 4618.6 79
106.0653 3367.2 57
107.0731 2110.2 36
107.0855 8422.8 144
108.0808 17490.2 300
109.0648 3418 58
109.0887 4439.9 76
109.1011 2719.9 46
110.0601 2691.8 46
110.0964 8871.1 152
111.0441 7492.5 128
111.0678 1462.1 25
111.0805 1341.9 23
118.065 5679 97
119.0734 1388.7 23
119.0858 2016.4 34
120.0808 58105.2 999
121.0888 3906.4 67
122.0964 9217 158
125.0959 4101.4 70
136.0754 4128.8 70
137.0962 1132.4 19
138.0913 44599.4 766
153.0909 5622.6 96
154.0861 3781.6 65
156.1011 1400.9 24
220.1334 5192.5 89
308.1855 6507.2 111
336.1811 3791.5 65
//
