ACCESSION: MSBNK-Eawag-EQ01122004
RECORD_TITLE: Cycloxaprid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0fi1-1890000000-877868a59343a4ae2d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0576 C5H7N+ 1 81.0573 4.02
82.0654 C5H8N+ 1 82.0651 3.1
83.0605 C4H7N2+ 1 83.0604 1.58
84.0684 C4H8N2+ 1 84.0682 1.88
85.076 C4H9N2+ 1 85.076 -0.61
94.0653 C6H8N+ 1 94.0651 1.75
95.0604 C5H7N2+ 1 95.0604 0.58
95.0728 C6H9N+ 1 95.073 -1.53
106.065 C7H8N+ 1 106.0651 -1.07
107.0728 C7H9N+ 1 107.073 -1.33
108.0807 C7H10N+ 1 108.0808 -0.24
109.0762 C6H9N2+ 1 109.076 1.76
109.0886 C7H11N+ 1 109.0886 -0.22
121.076 C7H9N2+ 1 121.076 -0.25
122.0839 C7H10N2+ 1 122.0838 0.45
123.0556 C3H10ClN3+ 2 123.0558 -1.13
123.0917 C7H11N2+ 1 123.0917 0.34
126.0105 C6H5ClN+ 2 126.0105 0.25
127.0182 C6H6ClN+ 2 127.0183 -0.7
133.0766 C8H9N2+ 1 133.076 4.65
138.0665 C3H11ClN4+ 2 138.0667 -1.52
139.0871 C4H14ClN3+ 2 139.0871 0.36
149.0709 C8H9N2O+ 2 149.0709 -0.03
151.0867 C8H11N2O+ 2 151.0866 0.4
155.0368 C7H8ClN2+ 2 155.0371 -1.45
167.0371 C8H8ClN2+ 2 167.0371 0.24
192.0322 C9H7ClN3+ 2 192.0323 -0.57
207.0558 C10H10ClN3+ 2 207.0558 -0.1
208.0637 C10H11ClN3+ 2 208.0636 0.42
214.134 C13H16N3+ 1 214.1339 0.6
220.0639 C11H11ClN3+ 3 220.0636 1.25
234.0794 C12H13ClN3+ 1 234.0793 0.58
242.1287 C14H16N3O+ 1 242.1288 -0.32
248.0593 C14H13ClO2+ 2 248.0599 -2.36
248.0952 C13H15ClN3+ 1 248.0949 1.36
249.1033 C13H16ClN3+ 1 249.1027 2.29
260.0949 C14H15ClN3+ 1 260.0949 0.17
262.0745 C13H13ClN3O+ 1 262.0742 1.28
276.09 C14H15ClN3O+ 1 276.0898 0.51
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
81.0576 215418.2 37
82.0654 186065.8 32
83.0605 130671.8 22
84.0684 145308.4 25
85.076 103658.2 17
94.0653 644596.4 111
95.0604 128290.1 22
95.0728 550255.8 95
106.065 110434.2 19
107.0728 376616.5 65
108.0807 300225.6 51
109.0762 173519.1 29
109.0886 772875 133
121.076 358964.6 62
122.0839 164406.8 28
123.0556 157846 27
123.0917 2505365.5 432
126.0105 3702529.2 639
127.0182 68555 11
133.0766 122531.4 21
138.0665 197314.1 34
139.0871 110084.1 19
149.0709 99604 17
151.0867 5780834 999
155.0368 113854.2 19
167.0371 108509.2 18
192.0322 135274 23
207.0558 123823.9 21
208.0637 544765.2 94
214.134 271719.7 46
220.0639 2327207 402
234.0794 1302451 225
242.1287 209135.6 36
248.0593 1972130.1 340
248.0952 4154975.2 718
249.1033 180540.3 31
260.0949 94549 16
262.0745 268117.2 46
276.09 4527033 782
//
