ACCESSION: MSBNK-Eawag-EQ01122002
RECORD_TITLE: Cycloxaprid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11220
CH$NAME: Cycloxaprid
CH$NAME: 1-((6-chloropyridin-3-yl)methyl)-9-nitro-2,3,5,6,7,8-hexahydro-1H-5,8-epoxyimidazo[1,2-a]azepine
CH$NAME: 5-[(6-chloropyridin-3-yl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15ClN4O3
CH$EXACT_MASS: 322.0833
CH$SMILES: C1CC2N3CCN(C3=C(C1O2)[N+](=O)[O-])CC4=CN=C(C=C4)Cl
CH$IUPAC: InChI=1S/C14H15ClN4O3/c15-11-3-1-9(7-16-11)8-17-5-6-18-12-4-2-10(22-12)13(14(17)18)19(20)21/h1,3,7,10,12H,2,4-6,8H2
CH$LINK: PUBCHEM
CID:58496250
CH$LINK: INCHIKEY
NDHXMRFNYMNBKO-UHFFFAOYSA-N
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.935 min
MS$FOCUSED_ION: BASE_PEAK 323.0906
MS$FOCUSED_ION: PRECURSOR_M/Z 323.0905
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-004i-0291000000-e322a9a1cf955d6851db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0651 C5H8N+ 1 82.0651 -0.81
95.0734 C6H9N+ 1 95.073 4.81
107.0728 C7H9N+ 1 107.073 -1.69
109.0886 C7H11N+ 1 109.0886 0.13
123.0919 C7H11N2+ 1 123.0917 1.45
139.0869 C4H14ClN3+ 2 139.0871 -1.51
151.0866 C8H11N2O+ 2 151.0866 0.1
166.0978 C5H15ClN4+ 2 166.098 -1.28
182.0924 C5H15ClN4O+ 2 182.0929 -2.52
193.0401 C9H8ClN3+ 2 193.0401 -0.39
234.0796 C12H13ClN3+ 2 234.0793 1.56
242.1293 C14H16N3O+ 1 242.1288 2.2
248.0588 C14H13ClO2+ 2 248.0599 -4.08
248.0951 C13H15ClN3+ 1 248.0949 0.81
249.1023 C13H16ClN3+ 1 249.1027 -1.63
262.0752 C13H13ClN3O+ 1 262.0742 4.07
276.0899 C14H15ClN3O+ 1 276.0898 0.29
277.0978 C14H16ClN3O+ 1 277.0976 0.58
289.0847 C14H14ClN4O+ 1 289.0851 -1.3
293.0924 C14H16ClN3O2+ 1 293.0926 -0.39
323.0906 C14H16ClN4O3+ 1 323.0905 0.04
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
82.0651 162952.8 9
95.0734 77871.5 4
107.0728 154700.9 8
109.0886 420637 23
123.0919 568626.6 31
139.0869 149247.9 8
151.0866 4024987.5 226
166.0978 104876 5
182.0924 592341.7 33
193.0401 1811154.2 101
234.0796 539520.8 30
242.1293 290818.1 16
248.0588 1541513.5 86
248.0951 1362930.1 76
249.1023 1861656.4 104
262.0752 187636.2 10
276.0899 7427659 417
277.0978 17759640 999
289.0847 195629.8 11
293.0924 197723.8 11
323.0906 4166561.8 234
//
